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This study presents the synthesis, characterization and Hirshfeld surface analysis of 1-[6-bromo-2-(3-bromophenyl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one, C19H18Br2N2O. In the title compound, the pyrrolidine ring adopts a distorted envelope configuration. In the crystal, molecules are linked by intermolecular N—H⋯O, C—H⋯O and C—H⋯Br hydrogen bonds, forming a three-dimensional network. In addition, pairs of molecules along the c axis are connected by C—H⋯π interactions. According to a Hirshfeld surface study, H⋯H (36.9%), Br⋯H/H⋯Br (28.2%) and C⋯H/H⋯C (24.3%) interactions are the most significant contributors to the crystal packing. [ABSTRACT FROM AUTHOR]

The title mol­ecule, C18H26O4, consists of two symmetrical halves related by the inversion centre at the mid-point of the central –C—C– bond. The hexene ring adopts an envelope conformation. In the crystal, the mol­ecules are connected into dimers by C—H⋯O hydrogen bonds with R2²(8) ring motifs, forming zigzag ribbons along the b-axis direction. According to a Hirshfeld surface analysis, H⋯H (68.2%) and O⋯H/H⋯O (25.9%) inter­actions are the most significant contributors to the crystal packing. The contribution of some disordered solvent to the scattering was removed using the SQUEEZE routine [Spek (2015[Spek, A. L. (2015). Acta Cryst. C71, 9-18.]). Acta Cryst. C71, 9–18] in PLATON. The solvent contribution was not included in the reported mol­ecular weight and density. [ABSTRACT FROM AUTHOR]

In the title compound, C6H4BrF3N4O2, the oxa­diazole ring is essentially planar with a maximum deviation of 0.003 (2) Å. In the crystal, mol­ecular pairs are connected by N—H⋯N hydrogen bonds, forming dimers with an R2²(8) motif. The dimers are linked into layers parallel to the (10...) plane by N—H⋯O hydrogen bonds. In addition, C—O⋯π and C—Br⋯π inter­actions connect the mol­ecules, forming a three-dimensional network. The F atoms of the tri­fluoro­methyl group are disordered over two sites in a 0.515 (6): 0.485 (6) ratio. The inter­molecular inter­actions in the crystal structure were investigated and qu­anti­fied using Hirshfeld surface analysis. [ABSTRACT FROM AUTHOR]

In the title compound, C19H17NO5S, the cyclo­hexene ring adopts nearly an envelope conformation. In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds, forming a three-dimensional network. In addition, C—H⋯π inter­actions connect the mol­ecules by forming layers parallel to the (010) plane. According to the Hirshfeld surface analysis, H⋯H (36.9%), O⋯H/H⋯O (31.0%), C⋯H/H⋯C (18.9%) and S⋯H/H⋯S (7.9%) inter­actions are the most significant contributors to the crystal packing. [ABSTRACT FROM AUTHOR]

In the title compound, C15H13NO3S, the mol­ecular conformation is stable with the intra­molecular O—H⋯O hydrogen bond forming a S(7) ring motif. In the crystal, mol­ecules are connected by C—H⋯O hydrogen bonds, forming C(8) chains running along the a-axis direction. Cohesion of the packing is provided by weak van der Waals inter­actions between the chains. A Hirshfeld surface analysis was undertaken to investigate and qu­antify the inter­molecular inter­actions. The thio­phene ring is disordered in a 0.9466 (17):0.0534 (17) ratio over two positions rotated by 180°. [ABSTRACT FROM AUTHOR]

The title mol-ecule, C18H26O4, consists of two symmetrical halves related by the inversion centre at the mid-point of the central -C-C- bond. The hexene ring adopts an envelope conformation. In the crystal, the mol-ecules are connected into dimers by C-H⋯O hydrogen bonds with R²2(8) ring motifs, forming zigzag ribbons along the b-axis direction. According to a Hirshfeld surface analysis, H⋯H (68.2%) and O⋯H/H⋯O (25.9%) inter-actions are the most significant contributors to the crystal packing. The contribution of some disordered solvent to the scattering was removed using the SQUEEZE routine [Spek (2015). Acta Cryst. C71, 9-18] in PLATON. The solvent contribution was not included in the reported mol-ecular weight and density. [ABSTRACT FROM AUTHOR]

In the title compound, C20H17BrO5S, molecules are connected by intermolecular C--H...S hydrogen bonds with R22(10) ring motifs, forming ribbons along the baxis direction. C--H...π interactions consolidate the ribbon structure while van der Waals forces between the ribbons ensure the cohesion of the crystal structure. According to a Hirshfeld surface analysis, H...H (40.5%), O...H/H...O (27.0%), C...H/H...C (13.9%) and Br...H/H...Br (11.7%) interactions are the most significant contributors to the crystal packing. The thiophene ring and its adjacent dicarboxylate group and the three adjacent carbon atoms of the central hexene ring to which they are attached were refined as disordered over two sets of sites having occupancies of 0.8378 (15) and 0.1622 (15). The thiophene group is disordered by a rotation of 180° around one bond. [ABSTRACT FROM AUTHOR]

In the title compound, C24H21NO3S, the cyclopentene ring adopts an envelope conformation. In the crystal, molecules are linked by C--H...π interactions, forming ribbons along the a axis. Intermolecular C--H...O hydrogen bonds connect these ribbons to each other, forming layers parallel to the (011) plane. The molecular packing is strengthened by van der Waals interactions between the layers. The intermolecular contacts were quantified using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative contributions of the contacts to the crystal packing to be H...H 46.0%, C...H/H...C 21.1%, O...H/H...O 20.6% and S...H/H...S 9.0%. [ABSTRACT FROM AUTHOR]

The asymmetric unit of the title compound, C25H18N6.H2O, comproses two molecules (I and II), together with a water molecule. The terminal phenyl groups attached to the methyl groups of the molecules I and II do not overlap completely, but are approximately perpendicular. In the crystal, the molecules are connected by N--H...N, C--H...N, O--H...N and N--H...O hydrogen bonds with each other directly and through water molecules, forming layers parallel to the (001) plane. C--H...π interactions between these layers ensure the cohesion of the crystal structure. A Hirshfeld surface analysis indicates that H...H (39.1% for molecule I; 40.0% for molecule II), C...H/H...C (26.6% for molecule I and 25.8% for molecule II) and N...H/H...N (24.3% for molecules I and II) interactions are the most important contributors to the crystal packing. [ABSTRACT FROM AUTHOR]

In the ten-membered 1,3,4,6-tetrahydro-2H-pyrido[1,2-α]pyrimidine ring system of the title compound, C17H15N5, the 1,2-dihydropyridine ring is essentially planar (r.m.s. deviation = 0.001 Å), while the 1,3-diazinane ring has a distorted twist-boat conformation. In the crystal, molecules are linked by N--H⋯N and C--H⋯N hydrogen bonds, forming a three-dimensional network. In addition, C--H⋯π interactions form layers parallel to the (100) plane. Thus, crystalstructure cohesion is ensured. According to a Hirshfeld surface study, H⋯H (40.4%), N⋯H/H⋯N (28.6%) and C⋯H/H⋯C (24.1%) interactions are the most important contributors to the crystal packing. [ABSTRACT FROM AUTHOR]

The asymmetric unit of the title compound, 2C31H28N2O4S⋅C2H6O, contains a parent molecule and a half molecule of ethanol solvent. The main compound stabilizes its molecular conformation by forming a ring with an R1²(7) motif with the ethanol solvent molecule. In the crystal, molecules are connected by C--H⋯O and O--H⋯O hydrogen bonds, forming a three-dimensional network. In addition, C--H⋯π interactions also strengthen the molecular packing. [ABSTRACT FROM AUTHOR]

The crystal structures and Hirshfeld surface analyses of three similar compounds are reported. Methyl 4-[4-(difluoromethoxy)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate, (C21H23F2NO4), (I), crystallizes in the monoclinic space group C2/c with Z = 8, while isopropyl 4-[4-(difluoro-methoxy)phenyl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carb-oxylate, (C23H27F2NO4), (II) and tert-butyl 4-[4-(difluoromethoxy)phenyl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate, (C24H29F2NO4), (III) crystallize in the orthorhombic space group Pbca with Z = 8. In the crystal structure of (I), molecules are linked by N--H…O and C--H…O interactions, forming a tri-periodic network, while molecules of (II) and (III) are linked by N--H…O, C--H…F and C--H…π interactions, forming layers parallel to (002). The cohesion of the molecular packing is ensured by van der Waals forces between these layers. In (I), the atoms of the 4-difluoromethoxyphenyl group are disordered over two sets of sites in a 0.647 (3): 0.353 (3) ratio. In (III), the atoms of the dimethyl group attached to the cyclohexane ring, and the two carbon atoms of the cyclohexane ring are disordered over two sets of sites in a 0.646 (3):0.354 (3) ratio. [ABSTRACT FROM AUTHOR]

In the title compound, C21H15N5OS2, molecular pairs are linked by N--H…N hydrogen bonds along the c-axis direction and C--H…S and C--H…O hydrogen bonds along the b-axis direction, with R2²(12) and R2²(16) motifs, respectively, thus forming layers parallel to the (104) plane. In addition, C=S…π and C...N…π interactions between the layers ensure crystal cohe- sion. The Hirshfeld surface analysis indicates that the major contributions to the crystal packing are H…H (43.0%), C…H/H…C (16.9%), N…H/H…N (11.3%) and S…H/H…S (10.9%) interactions. [ABSTRACT FROM AUTHOR]

The crystal structures and Hirshfeld surface analyses of three similar azo compounds are reported. Methyl 4-{2,2-di­chloro-1-[(E)-phenyl­diazen­yl]ethen­yl}benzoate, C16H12Cl2N2O2, (I), and methyl 4-{2,2-di­chloro-1-[(E)-(4-methyl­phen­yl)diazen­yl]ethen­yl}benzoate, C17H14Cl2N2O2, (II), crystallize in the space group P21/c with Z = 4, and methyl 4-{2,2-di­chloro-1-[(E)-(3,4-di­methyl­phen­yl)diazen­yl]ethen­yl}benzoate, C18H16Cl2N2O2, (III), in the space group P with Z = 2. In the crystal of (I), mol­ecules are linked by C--H...N hydrogen bonds, forming chains with C(6) motifs parallel to the b axis. Short inter­molecular Cl...O contacts of 2.8421(16)Å and weak van der Waals inter­actions between these chains stabilize the crystal structure. In (II), mol­ecules are linked by C--H...O hydrogen bonds and C--Cl...π inter­actions, forming layers parallel to (010). Weak van der Waals inter­actions between these layers consolidate the mol­ecular packing. In (III), mol­ecules are linked by C--H...π and C--Cl...π inter­actions forming chains parallel to [011]. Furthermore, these chains are connected by C--Cl...π inter­actions parallel to the a axis, forming (0 1) layers. The stability of the mol­ecular packing is ensured by van der Waals forces between these layers. [ABSTRACT FROM AUTHOR]

In the crystal of the title compound, C6H9ClN2O, molecular pairs form dimers with an R²2(8) motif through N--H...O hydrogen bonds. These dimers are connect into ribbons parallel to the (100) plane with R44(10) motifs by N--H...O hydrogen bonds along the c-axis direction. In addition, π-π [centroid-tocentroid distance = 3.4635 (9) A ° ] and C--Cl... π interactions between the ribbons form layers parallel to the (100) plane. The three-dimensional consolidation of the crystal structure is also ensured by Cl...H and Cl...Cl interactions between these layers. According to a Hirshfeld surface study, H...H (43.3%), Cl...H/H...Cl (22.1%) and O...H/H...O (18.7%) interactions are the most significant contributors to the crystal packing. [ABSTRACT FROM AUTHOR]

The title com­pound, C13H11NO, adopts an E configuration about the C=C double bond. The pyrrole ring is inclined to the phenyl ring at an angle of 44.94 (8)°. In the crystal, mol­ecules are linked by N--H...O hydrogen bonds, forming ribbons parallel to (020) in zigzag C(7) chains along the a axis. These ribbons are connected via C--H...π inter­actions, forming a three-dimensional network. No significant π-π inter­actions are observed. [ABSTRACT FROM AUTHOR]

In the title compound, C18H22O7, two hexane rings and an oxane ring are fused together. The two hexane rings tend toward a distorted boat conformation, while the tetrahydrofuran and dihydrofuran rings adopt envelope conformations. The oxane ring is puckered. The crystal structure features C--H. . .O hydrogen bonds, which link the molecules into a three-dimensional network. According to a Hirshfeld surface study, H. . .H (60.3%) and O. . .H/H. . .O (35.3%) interactions are the most significant contributors to the crystal packing. [ABSTRACT FROM AUTHOR]

In the title compound, C20H18N2S, the asymmetric unit comprises two similar molecules (A and B). In molecule A, the central thiophene ring makes dihedral angles of 89.96 (12) and 57.39 (13)° with the ¹H-pyrrole rings, which are bent at 83.22 (14)° relative to each other, and makes an angle of 85.98 (11)° with the phenyl ring. In molecule B, the corresponding dihedral angles are 89.49 (13), 54.64 (12)°, 83.62 (14)° and 85.67 (11)°, respectively. In the crystal, molecular pairs are bonded to each other by N--H. . .N interactions. N--H. . .. and C--H. . .. interactions further connect the molecules, forming a three-dimensional network. A Hirshfeld surface analysis indicates that H. . .H (57.1% for molecule A; 57.3% for molecule B), C. . .H/H. . .C (30.7% for molecules A and B) and S. . .H/H. . .S (6.2% for molecule A; 6.4% for molecule B) interactions are the most important contributors to the crystal packing. [ABSTRACT FROM AUTHOR]

In the title compound, C25H25NO7S, the molecular conformation is stabilized by intramolecular O--H. . .O and N--H. . .O hydrogen bonds, which form S(6) and S(8) ring motifs, respectively. The molecules are bent at the S atom with a C--SO2--NH--C torsion angle of --70.86 (11)°. In the crystal, molecules are linked by C--H. . .O and N--H. . .O hydrogen bonds, forming molecular layers parallel to the (100) plane. C--H. . .π interactions are observed between these layers. [ABSTRACT FROM AUTHOR]

In the title compound, C15H14N2O2·H2O, the 1H-pyrrole ring makes a dihedral angle of 59.95 (13)° with the phenyl ring. In the crystal, the mol­ecules are connected by C—HO hydrogen bonds into layers parallel to the (020) plane, while two mol­ecules are connected to the water mol­ecule by two N—HO hydrogen bonds and one mol­ecule by an O—HO hydrogen bond. C—Hπ and π–π inter­actions further link the mol­ecules into chains extending in the [01] direction and stabilize the mol­ecular packing. According to a Hirshfeld surface study, HH (49.4%), CH/HC (23.2%) and OH/HO (20.0%) inter­actions are the most significant contributors to the crystal packing. [ABSTRACT FROM AUTHOR]

In the title compound, C22H19NO5S·C2D6OS, the central six-membered ring has a slightly distorted boat conformation, while the fused pyrrolidine ring adopts an envelope conformation. These conformations are stabilized by O—HO hydrogen bonds between the main compound and solvent mol­ecules. In addition, intra­molecular C—HO hydrogen bonds in the main mol­ecule form two S(6) rings. Mol­ecules are connected by pairs of inter­molecular C—HO hydrogen bonds, forming dimers with a R²2(8) motif. These dimers form a three-dimensional network through O—HO, O—HS and C—HO hydrogen bonds with each other directly and through solvent mol­ecules. In addition, weak π–π stacking inter­actions [centroid-to-centroid distances = 3.9937 (10) and 3.9936 (10) Å, slippages of 2.034 and 1.681 Å] are observed. The inter­molecular contacts were qu­anti­fied using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative contributions of the contacts to the crystal packing to be HH 41.7%, OH/HO 27.7%, CH/HC 17.0%, and SH/HS 7.5%. [ABSTRACT FROM AUTHOR]

In the title compound, C6H8N2OS, all atoms except for the methyl H atoms are coplanar, with a maximum deviation of 0.026 (4) Å. In the crystal, pairs of molecules are linked by N--H• • •N hydrogen bonds, forming R2 2(8) ring motifs. Dimers are connected by N--H• • &#8226O hydrogen bonds, forming layers parallel to the (102) plane. Consolidating the molecular packing, these layers are connected by C--H• • •π interactions between the center of the 1,3-thiazole ring and the H atom of the methyl group attached to it, as well as C=O• • •π interactions between the center of the 1,3-thiazole ring and the O atom of the carboxyl group. According to a Hirshfeld surface study, H• • &#8226H (37.6%), O• • •H/H• • &#8226O (16.8%), S• • •H/H• • &#8226S (15.4%), N• • •H/H• • &#8226N (13.0%) and C• • •H/H• • &#8226C (7.6%) interactions are the most significant contributors to the crystal packing. [ABSTRACT FROM AUTHOR]

In the title compound, C16H13N7O2, the 3,5-dimethylphenyl and 4-nitrophenyl rings are inclined to the central 2H-1,2,3-triazole ring by 1.80 (7) and 1.79 (7)°, respectively, and to one another by 2.16 (7)°. In the crystal, the molecules are linked by C--H• • •N hydrogen bonds and π--π stacking interactions [centroid-to-centroid distances = 3.7295 (9) and 3.7971 (9) A°], forming ribbons along the baxis direction. These ribbons are connected to each other by weak van derWaals interactions and the stability of the crystal structure is ensured. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from H• • •H (31.5%), N• • •H/H• • •N (19.2%), O• • •H/H• • •O (14.5%), N• • •C/C• • •C (10.9%) and C• • •H/H• • •C (10.2%) contacts. [ABSTRACT FROM AUTHOR]

The overall molecular configuration of the title compound, C12H16N6OS2•C3H7NO, is stabilized in the solid state by intramolecular C--H• • •N, C--H• • •O, N--H• • •N and N--H• • •O interactions, forming S(5) ring motifs. In the crystal, molecules are linked to each other and solvent dimethylformamide molecules by N--H• • •S, N--H• • •O, C--H• • •O and C--H• • •S hydrogen bonds, forming a three dimensional network. The phenyl ring of the title compound is disordered over two sites with an occupancy ratio of 0.57 (4):0.43 (4). A Hirshfeld surface analysis was performed to quantify the contributions of the different intermolecular interactions, indicating that the most important contributions to the crystal packing are from H• • •H (38.7%), S• • •H / H• • •S (24.0%), C• • •H / H• • •C (18.5%) and N• • •H / H• • •N (9.8%) interactions. [ABSTRACT FROM AUTHOR]

In the title salt, C15H12FN2O+•Cl-H2O, the imidazo[1,2-a]pyridin-1-ium ring system of the cation is almostly planar [maximum deviaition = -0.047 (2) Å for the ring C atom with the attached arene ring] and forms a dihedral angle of 61.81 (6)° with the plane of the fluorophenyl ring. In the crystal, water molecules form an R24(8) motif parallel to the (100) plane by bonding with the chloride ions via O--H• • •Cl hydrogen bonds. The cations are connected along the b axis via N--H• • •O hydrogen bonds involving the O atoms of water molecules, and C--H• • •O, C--H• • •Cl and π--π interactions [centroid-to-centroid distance = 3.6195 (8) Å] form layers parallel to the (100) plane. Furthermore, these layers are connected via π--π interactions [centroid-to-centroid distance = 3.8051 (9) Å] that further consolidate the crystal structure. [ABSTRACT FROM AUTHOR]

In the title compound, C16H13BrO, the planes of the aromatic rings are inclined at an angle of 23.49 (15), and the configuration about the C=C bond is E. In the crystal, the molecules are linked into chains by weak C--H...O interactions along the b axis. Successive chains form a zigzag structure along the c axis, and these chains are connected to each other by face-to-face. stacking interactions along the a axis. These layers, parallel to the (001) plane, are linked by van der Waals interactions, thus consolidating the crystal structure. Hirshfeld surface analysis showed that the most significant contacts in the structure are H...H (43.1%), C...H/H...C (17.4%), Br....H/H...Br (14.9%), C...C (11.9%) and O...H/H...O (9.8%). [ABSTRACT FROM AUTHOR]

In the hydrated title salt, C7H12N5S2 +·Cl- ·H2O, the asymmetric unit comprises one 2-amino-5-{(1E)-1-[(carbamothioylamino)imino]ethyl}-4-methyl-1,3-thiazol- 3-ium cation, one chloride anion and one water molecule of crystallization. The cation is nearly flat (r.m.s. deviation of non-H atoms is 0.0814 A), with the largest deviation of 0.1484 (14) A observed for one of the methyl C atoms. In the crystal, the cations are linked by O--H...Cl, N--H...Cl, N--H...O, N--H...S and C--H...S hydrogen bonds, forming a tri-periodic network. The most important contributions to the crystal packing are from H...H (35.4%), S...H/H...S (24.4%), N...H/H...N (8.7%), Cl...H/H...Cl (8.2%) and C...H/H...C (7.7%) interactions. [ABSTRACT FROM AUTHOR]

The title compound, C11H3I3N4O4.C2H6O, crystallizes in the triclinic P1 space group with one independent molecule and one ethanol solvent molecule in the asymmetric unit. The benzene ring and the methylcarbonohydrazonoyl dicyanide group of the main molecule makes a dihedral angle of 57.91 (16). In the crystal, O--H..O and N--H...O hydrogen bonds link pairs of molecules, forming dimers with R2 2(14) motifs. These dimers are connected by O--H...O hydrogen bonds into chains along the a-axis direction, forming R2 2(16) ring motifs. Further O--H...O interactions involving the ethanol solvent molecule connect the chains into a three-dimensional network. In addition, C--I... interactions are observed. The intermolecular interactions in the crystal structure were quantified and analysed using Hirshfeld surface analysis. [ABSTRACT FROM AUTHOR]

The title compound, C24H30O4, consists of two trans-fused cyclohexane rings attached to a chromen-2-one moiety through an oxymethylene bridge. The cyclohexane rings adopt half-chair and chair conformations. In the crystal, molecules are linked by C--H... O and O--H... O hydrogen bonds, forming a triperiodic network. Furthermore, C--H... interactions stabilize the crystal structure. A Hirshfeld surface analysis revealed that the most important contributions to the crystal packing are from H... H (56.9%), O...H/H...O (23.0%) and C...H/H...C (19.6%) contacts. [ABSTRACT FROM AUTHOR]

The 1,4-dihydropyridine ring of the title compound, C24H29F2NO4, adopts a distorted boat conformation, while the cyclohexene ring is in an almost twistboat conformation. In the crystal, N--H--O and C--H--O hydrogen bonds as well as C--H--tt interactions connect molecules, forming layers parallel to the (100) plane. These layers are linked by van der Waals forces and C--H--F interactions, which consolidate the crystal structure. Hirshfeld surface analysis shows the major contributions to the crystal packing are from H--H (54.1%), F--H/H--F (16.9%), O--H/H--O (15.4%) and C--H/H--C (12.6%) contacts. [ABSTRACT FROM AUTHOR]

The crystal structures and Hirshfeld surface analyses of four similar azo compounds are reported. (E)-1-[1-(4-tert-Butylphenyl)-2,2-dichloroethenyl]-2-phenyldiazene, C18H18Cl2N2, (I), and (E)-1-[1-(4-tert-butylphenyl)-2,2-dichloroethenyl]-2-(4-methylphenyl)diazene, C19H20Cl2N2, (II), crystallize in the monoclinic space group C2/c with Z = 8, and (E)-1-[1-(4-tert-butylphenyl)-2,2-dichloroethenyl]-2-(4-methoxyphenyl)diazene, C19H20Cl2N2O, (III), in the monoclinic space group P21/c with Z = 4. (E)-1-[1-(4-tert-Butylphenyl)-2,2-dichloroethenyl]-2-(3-methylphenyl)diazene, C19H20Cl2N2, (IV), crystallizes in the triclinic space group P1 with Z = 4 and comprises two molecules (A and B) in the asymmetric unit. In the crystal structures of (I) and (II), molecules are linked by C--H--t and C--C1--t interactions, forming layers parallel to (202), while molecules of (III) are linked by C--H--O contacts, C--H--t and C--Cb-r interactions forming layers parallel to (302). The stability of the molecular packing is ensured by van der Waals forces between these layers. In the crystal structure of (IV), molecules are linked by C--H--t and C--C1--t interactions, forming a tri-periodic network. [ABSTRACT FROM AUTHOR]

The 1,4-dihydropyridine ring of the title compound, C24H29F2NO4, adopts a distorted boat conformation, while the cyclohexene ring is in an almost twist-boat conformation. In the crystal, N--H⋯O and C--H⋯O hydrogen bonds as well as C--H⋯π interactions connect molecules, forming layers parallel to the (100) plane. These layers are linked by van der Waals forces and C--H⋯F interactions, which consolidate the crystal structure. Hirshfeld surface analysis shows the major contributions to the crystal packing are from H⋯H (54.1%), F⋯H/H⋯F (16.9%), O⋯H/H⋯O (15.4%) and C⋯H/H⋯C (12.6%) contacts. [ABSTRACT FROM AUTHOR]

The crystal structures and Hirshfeld surface analyses of four similar azo compounds are reported. (E)-1-[1-(4-tert-Butylphenyl)-2,2-dichloroethenyl]-2-phenyldiazene, C18H18Cl2N2, (I), and (E)-1-[1-(4-tert-butylphenyl)-2,2-dichloro-ethenyl]-2-(4-methylphenyl)diazene, C19H20Cl2N2, (II), crystallize in the mono-clinic space group C2/c with Z = 8, and (E)-1-[1-(4-tert-butylphenyl)-2,2-dichloroethenyl]-2-(4-methoxyphenyl)diazene, C19H20Cl2N2O, (III), in the monoclinic space group P21/c with Z = 4. (E)-1-[1-(4-tert-Butylphenyl)-2,2-dichloroethenyl]-2-(3-methylphenyl)diazene, C19H20Cl2N2, (IV), crystallizes in the triclinic space group P1 with Z = 4 and comprises two molecules (A and B) in the asymmetric unit. In the crystal structures of (I) and (II), molecules are linked by C--H⋯π and C--CI⋯π interactions, forming layers parallel to (202), while molecules of (III) are linked by C--H⋯O contacts, C--H⋯π and C--CI⋯π interactions forming layers parallel to (302). The stability of the molecular packing is ensured by van der Waals forces between these layers. In the crystal structure of (IV), molecules are linked by C--H⋯π and C--CI⋯π interactions, forming a tri-periodic network. [ABSTRACT FROM AUTHOR]

In the title complex, [Ni(C6H6N3OS)2]⋅2CH3OH, the NiII atom is coordinated by the S and N atoms of two N'[(Z)-(furan-2-yl)methylidene]carbamohydrazonothioic acid ligands in a distorted square-planar geometry. The two mutual ligands bound to NiII are also connected by C--H⋯S interactions, while the H atoms of the NH2 group of the ligands form R44(8) motifs with the O atoms of the solvent ethyl alcohol molecules. At the same time, the OH groups of the solvent ethyl alcohol molecules form parallel layers to the (011) plane by the O--H⋯N interactions with the ligand NiII atom that is not bonded to the Nin atom.. The layers are connected by van der Waals interactions. A Hirshfeld surface analysis indicates that the most important contacts are H⋯H (37.7%), C⋯H/H⋯C (14.6%), O⋯H/H⋯O (11.5%) and S⋯H/H⋯S (10.6%). [ABSTRACT FROM AUTHOR]

In the title compound, C20H12N6O-C2H6OS, the [1,2,4]triazolo[1,5-a]pyridine ring system is almost planar and makes dihedral angles of 16.33 (7) and 46.80 (7)°, respectively, with the phenylamino and phenyl rings. In the crystal, molecules are linked by intermolecular N--H- - -O and C--H- - -O hydrogen bonds into chains along the b-axis direction through the dimethyl sulfoxide solvent molecule, forming C(10)R2 1(6) motifs. These chains are connected via S--O- - -- interactions, -- stacking interactions between the pyridine rings [centroid-to-centroid distance = 3.6662 (9) A ° ] and van derWaals interactions. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from H- - -H (28.1%), C- - -H/H- - -C (27.2%), N- - -H/H- - -N (19.4%) and O- - -H/H- - -O (9.8%) interactions. [ABSTRACT FROM AUTHOR]

In the title compound, C19H15N5S, the thiophene ring is disordered in a 0.6:0.4 ratio by an approximate 180-rotation of the ring around the C--C bond linking it to the pyridine ring. In the crystal, the molecules are linked by N--H° ° °N hydrogen bonds into dimers with an R2 2(12) motif, forming chains along the b-axis direction. These chains are connected to each other by further N--H° ° °N hydrogen bonds, forming a three-dimensional network. Furthermore, N--H° ° °- and -- [centroid-centroid separations = 3.899 (8) and 3.7938 (12) A ° ] interactions also contribute to the crystal cohesion. A Hirshfeld surface analysis indicated that the most important contributions to the surface contacts are from H° ° °H (46.1%), N° ° °H/H° ° °N (20.4%) and C° ° °H/H° ° °C (17.4%) interactions. [ABSTRACT FROM AUTHOR]

In the title compound, C31H44O5, molecules are connected by O-H...O and C-H...O hydrogen bonds, forming hydrogen-bonded zigzag chains running along the b axis and parallel to the (001) plane. The molecular packing is stabilized by van der Waals interactions between these chains along the a and c axes. The intermolecular interactions in the crystal structure were quantified and analysed using Hirshfeld surface analysis. [ABSTRACT FROM AUTHOR]

In the title compound, C20H26O5, the two cyclohexane rings adopt boat and halfchair conformations. In the crystal, adjacent molecules are connected by intermolecular C-H...O hydrogen bonds, forming a three-dimensional network. According to a Hirshfeld surface study, H...H interactions are the most significant contributors to the crystal packing (63.0%). [ABSTRACT FROM AUTHOR]

In the title compound, C23H17N3O9S2, C-H...O hydrogen bonds link adjacent molecules in a three-dimensional network, while π-π stacking interactions, with centroid-centroid distances of 3.8745 (9) A °, between the furan and an arene ring of one of the two (3-nitrophenyl)sulfonyl groups, result in chains parallel to the a axis. The Hirshfeld surface analysis indicates that O...H/H...O (40.1%), H...H (27.5%) and C...H/H...C (12.4%) interactions are the most significant contributors to the crystal packing. [ABSTRACT FROM AUTHOR]

The asymmetric unit of the title compound, C11H7N5OS, contains two independent molecules (1 and 2). The thiophene ring in molecule 2 is rotationally disordered (flip disorder) by ca 180° (around the single C-C bond, to which it is attached) over two sites with the site-occupation factors of 0.9 and 0.1. These two orientations of the thiophene ring in molecule 2 are not equivalent. In the crystal, molecules are linked by intermolecular N-H...Oand N-H...N hydrogen bonds into ribbons parallel to (022) along the a axis. Within the (022) planes, these ribbons are connected by van der Waals interactions and between the (022) planes by N-H...O hydrogen bonds. In molecule 1, Hirshfeld surface analysis showed that the most important contributions to the crystal packing are from N...H/H...N (27.1%), H...H (17.6%), C...H/H...C (13.6%) and O...H/H...O (9.3%) interactions, while in molecule 2, H...H (25.4%) interactions are the most significant contributors to the crystal packing. [ABSTRACT FROM AUTHOR]

The title compound, C20H21F3N2O4, features a main twelve-membered difuryl ring with which the furan rings make dihedral angles of 76.14 (5) and 33.81 (5)°. The dihedral angle between the furan rings is 42.55 (7)°. The six-membered nitrogen heterocycle has a twist-boat conformation. In the crystal, pairs of molecules are connected by intermolecular C--H· · ·O interactions, generating an R2 2(14) ring motif. These pairs of molecules form zigzag chains along the aaxis direction by means of C--H· · ·F interactions. Furthermore, C--H· · ·π and C-F· · ·π interactions link the molecules into chains along the b-axis direction, forming sheets parallel to the (001) plane. These sheets are also connected by van der Waals interactions. [ABSTRACT FROM AUTHOR]

In the title compound, C32H29N5O2·C3H7NO, the bicyclo[3.3.1]nonane ring system adopts a half-chair/twist-boat conformation, with the phenyl rings in equatorial orientations with respect to the piperidine ring. The two oxane rings of the 2-oxabicyclo[2.2.2]octane ring system exhibit a distorted boat conformation. Intermolecular C--H· · ·O and C--H· · ·N hydrogen bonds connect the molecules in the crystal, generating layers extending parallel to (100). These layers are connected by C--H· · ·π interactions. A Hirshfeld surface analysis was performed to quantify the contributions of the different intermolecular interactions, indicating that the most important contributions to the crystal packing are from H· · ·H (52.5%), N· · ·H/H· · ·N (19.2%), C· · ·H/H· · ·C (18.8%) and O· · ·H/H· · ·O (8.3%) interactions. [ABSTRACT FROM AUTHOR]

In the title compound, C23H25F4NO3, the 1,4-di­hydro­pyridine ring adopts a distorted boat conformation, while the cyclo­hexene ring is almost showing a half-chair conformation. In the crystal, inter­molecular N--H⋯O hydrogen bonds connect the mol­ecules into chains with graph-set motif C(6) parallel to the a-axis. These chains are linked together by C--H⋯O and C--H⋯F inter­actions, forming a three-dimensional network. In addition, C--H⋯π inter­actions link the mol­ecules into layers parallel to the (100) plane. A Hirshfeld surface analysis was performed to further investigate the inter­molecular inter­actions. [ABSTRACT FROM AUTHOR]

The crystal used for structure determination contained, along with the title compound, C17H14BrN3O4, an admixture [0.0324 (11)] of its 7-bromo isomer. The 2,3-dihydro-1H-indole ring system is nearly planar, while the conformation of the 4H-pyran ring is close to a flattened boat. The mean planes of these fragments form a dihedral angle of 86.67 (9)⋅. The carboxylate group lies near the plane of 4H-pyran, its orientation is stabilized by an intramolecular C--H⋅ ⋅ ⋅O contact. In the crystal, the molecules are connected into layers by N--H⋅ ⋅ ⋅N and N--H⋅ ⋅ ⋅O hydrogen bonds. The most important contributions to the crystal packing are from H⋅ ⋅ ⋅H (33.1%), O⋅ ⋅ ⋅H/H⋅ ⋅ ⋅O (16.3%), N⋅ ⋅ ⋅H/H⋅ ⋅ ⋅N (12.1%), Br⋅ ⋅ ⋅H/H⋅ ⋅ ⋅Br (11.5%) and C⋅ ⋅ ⋅H/H⋅ ⋅ ⋅C (10.6%) interactions. [ABSTRACT FROM AUTHOR]

In the title compound, C24H23FN4O4S⋅0.25H2O, the dihydropyrimidine ring is distinctly non-planar, with the flap C atom deviating by 0.297 (2) A ° from the least-squares plane. In the crystal, zigzag chains are formed by N--H⋅ ⋅ ⋅N hydrogen bonds parallel to [010] and are connected into layers parallel to (100) by O--H⋅ ⋅ ⋅O, O--H⋅ ⋅ ⋅F, C--H⋅ ⋅ ⋅O, C--H⋅ ⋅ ⋅F and C--H⋅ ⋅ ⋅N hydrogen bonds. Additional C--H⋅ ⋅ ⋅O hydrogen bonds connect the layers into a threedimensional network. A Hirshfeld surface analysis indicates that the most significant contributions to the crystal packing are from H⋅ ⋅ ⋅H (42.6%), O⋅ ⋅ ⋅H/ H⋅ ⋅ ⋅O (16.8%) and C⋅ ⋅ ⋅H/H⋅ ⋅ ⋅C (15.5%) contacts. [ABSTRACT FROM AUTHOR]

A new polymorph of the title compound, C14H8Br3N3O2, (form-2) was obtained in the same manner as the previously reported form-1 [Akkurt et al. (2022[Akkurt, M., Yıldırım, S. Ö., Shikhaliyev, N. Q., Mammadova, N. A., Niyazova, A. A., Khrustalev, V. N. & Bhattarai, A. (2022). Acta Cryst. E78, 732-736.]). Acta Cryst. E78, 732-736]. The structure of the new polymorph is stabilized by a C--H⋯O hydrogen bond that links mol­ecules into chains. These chains are linked by face-to-face π-π stacking inter­actions, resulting in a layered structure. Short inter-mol­ecular Br⋯O contacts and van der Waals inter­actions between the layers aid in the cohesion of the crystal packing. In the previously reported form-1, C--H⋯Br inter­actions connect mol­ecules into zigzag chains, which are linked by C--Br⋯π inter­actions into layers, whereas the van der Waals inter­actions between the layers stabilize the crystal packing of form-2. Hirshfeld mol­ecular surface analysis was used to compare the inter­molecular inter­actions of the polymorphs. [ABSTRACT FROM AUTHOR]

The title compound, C29H33NO3, crystallizes with three mol-ecules (A, B and C) in the asymmetric unit. They differ in the twist of the phenyl and benzene rings of the 1,1'-biphenyl ring with respect to the plane of the 1,4-di-hydro-pyridine ring. In all three mol-ecules, the 1,4-di-hydro-pyridine ring adopts a distorted boat conformation. The cyclo-hexene ring has an envelope conformation in mol-ecules A and B, while it exhibits a distorted half-chair conformation for both the major and minor components in the disordered mol-ecule C. In the crystal, mol-ecules are linked by C-H⋯O and N-H⋯O hydrogen bonds, forming layers parallel to (100) defining R¹4(6) and C(7) graph-set motifs. Additional C-H⋯π inter-actions consolidate the layered structure. Between the layers, van der Waals inter-actions stabilize the packing, as revealed by Hirshfeld surface analysis. The greatest contributions to the crystal packing are from H⋯H (69.6% in A, 69.9% in B, 70.1% in C), C⋯H/H⋯C (20.3% in A, 20.6% in B, 20.3% in C) and O⋯H/H⋯O (8.6% in A, 8.6% in B, 8.4% in C) inter-actions. [ABSTRACT FROM AUTHOR]

The title mol­ecule, C21H26N2O3, adopts a V-shaped conformation and is chiral at the C atom with methyl group attached at the common cut of the edges of the V-conformation and crystallizes as a racemate. It also contains an intra­molecular O--H⋯N hydrogen bond. In the crystal, N--H⋯O hydrogen bonds form chains of mol­ecules extending along the c-axis direction, together with normal van der Waals contacts. The roles of the various inter­molecular inter­actions were clarified by Hirshfeld surface analysis, which reveals that the most important contributions to the crystal packing are from H⋯H (62.6%), C⋯H/H⋯C (15.8%) and O⋯H/H⋯O (15.3%) contacts. [ABSTRACT FROM AUTHOR]

In the title mol­ecule, C23H20Cl2N4O3S, the thia­zole ring is planar while the pyrimidine unit fused to it adopts a screw-boat conformation. In the crystal, thick sheets parallel to the bc plane are formed by N--H⋯N, C--H⋯N and C--H⋯O hydrogen bonds together with π-π inter­actions between the formamido carbonyl groups and the thia­zole rings. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (30.9%), Cl⋯H/H⋯Cl (20.7%), C⋯H/H⋯C (16.8%) and O⋯H/H⋯O (11.4%) inter­actions. [ABSTRACT FROM AUTHOR]