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The title compound, bis­[di­thio­bis­(formamidinium)] hexa­bromido­ruthenium dibromide trihydrate, [(NH2)2CSSC(NH2)2]2[RuBr6]Br2·3H2O, crystallizes in the ortho­rhom­bic system, space group Cmcm, Z = 4. The [RuBr6]2− anionic complex has an octahedral structure. The Ru—Br distances fall in the range 2.4779 (4)–2.4890 (4) Å. The S—S and C—S distances are 2.0282 (12) and 1.783 (2) Å, respectively. The H2O mol­ecules, Br− ions, and NH2 groups of the cation are linked by hydrogen bonds. The conformation of the cation is consolidated by intra­molecular O—H⋯Br, O—H⋯O, N—H⋯Br and N—H⋯O hydrogen bonds. The [(NH2)2CSSC(NH2)2]2+ cations form a hydrogen-bonded system involving the Br− ions and the water mol­ecules. Two Br− anions form four hydrogen bonds, each with the NH2 groups of two cations, thus linking the cations into a ring. The rings are connected by water mol­ecules, forming N—H⋯O—H⋯Br hydrogen bonds. [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]

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]

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 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 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]

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, 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]

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]

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]

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]

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]

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 2-amino-4-(4-bromo­phen­yl)-6-oxo-1-phenyl-1,4,5,6-tetra­hydro­pyridine-3-carbo­nitrile hemihydrate, C18H14BrN3O·0.5H2O, (I), pairs of mol­ecules are linked by pairs of N--H⋯N hydrogen bonds, forming dimers with an R²2(12) ring motif. The dimers are connected by N--H⋯Br and O--H⋯O hydrogen bonds, and C--Br⋯π inter­actions, forming layers parallel to the (010) plane. 1,6-Di­amino-2-oxo-4-phenyl-1,2-di­hydro­pyridine-3,5-dicarbo­nitrile, C13H9N5O, (II), crystallizes in the triclinic space group P[\overline{1}] with two independent mol­ecules (IIA and IIB) in the asymmetric unit. In the crystal of (II), mol­ecules IIA and IIB are linked by inter­molecular N--H⋯N and N--H⋯O hydrogen bonds into layers parallel to (001). These layers are connected along the c-axis direction by weak C--H⋯N contacts. C--H⋯π and C--N⋯π inter­actions connect adjacent mol­ecules, forming chains along the a-axis direction. In (I) and (II), the stability of the packing is ensured by van der Waals inter­actions between the layers. In (I), Hirshfeld surface analysis showed that the most important contributions to the crystal packing are from H⋯H (37.9%), C⋯H/H⋯C (18.4%), Br⋯H/H⋯Br (13.3%), N⋯H/H⋯N (11.5%) and O⋯H/H⋯O (10.0%) inter­actions, while in (II), H⋯H inter­actions are the most significant contributors to the crystal packing (27.6% for mol­ecule IIA and 23.1% for mol­ecule IIB). [ABSTRACT FROM AUTHOR]

In the title compound, C19H13BrN2O, the pyridine ring is essentially planar [maximum deviation = 0.024 (4) Å for the N atom] and makes dihedral angles of 74.6 (2) and 65.8 (2)°, respectively, with the phenyl and bromo­phenyl rings, which subtend a dihedral angle of 63.1 (2)°. In the crystal, mol­ecules are connected along the c-axis direction via C--Br⋯π inter­actions, generating zigzag chains parallel to the (010) plane. C--H⋯N and C--H⋯O hydrogen-bonding inter­actions further connect the mol­ecules, forming a three-dimensional network and reinforcing the mol­ecular packing. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (36.2%), C⋯H/H⋯C (21.6%), N⋯H/H⋯N (12.2%), and Br⋯H/H⋯Br (10.8%) inter­actions. [ABSTRACT FROM AUTHOR]

The title compound, C20H24BrNO2, is chiral at the carbon atoms on either side of the oxygen atom of the oxazolidine ring and crystallizes as a racemate. The 1,3-oxazolidine ring adopts an envelope conformation with the N atom in an endo position. The mean plane of the oxazolidine ring makes dihedral angles of 77.74 (10) and 45.50 (11)°, respectively, with the 4-bromophenol and 1,3,5-trimethylbenzene rings. In the crystal, adjacent molecules are connected via C--H⋯O hydrogen bonds and C--H⋯π interactions into layers parallel to the (200) plane. The packing is strengthened by van der Waals interactions between parallel molecular layers. A Hirshfeld surface analysis shows that H⋯H (58.2%), C⋯H/H⋯C (18.9%), and Br⋯H/H⋯Br (11.5%) interactions are the most abundant in the crystal packing. [ABSTRACT FROM AUTHOR]

The whole molecule of the title compound, C22H19NO2, is generated by twofold rotational symmetry. The N atom exhibits a trigonal-planar geometry and is located on the twofold rotation axis. In the crystal, molecules are linked by C--H⋯O contacts with R²2(12) ring motifs, and C--H⋯π interactions, resulting in ribbons along the c-axis direction. van der Waals interactions between these ribbons consolidate the molecular packing. Hirshfeld surface analysis indicates that the greatest contributions to the crystal packing are from H⋯H (45.5%), C⋯H/H⋯C (38.2%) and O⋯H/H⋯O (16.0%) interactions. [ABSTRACT FROM AUTHOR]

In the title compound, C23H16N6O3, the central five-membered cyclopentene ring adopts an envelope conformation while the five-membered spiro 2,3-dihydro-1H-pyrrole rings exhibit twisted envelope and envelope conformations. One of the 1,3-dihydro-2H-indol-2-one units is in an axial position and the other is in a bisectional position. The methyl methanimidate unit is in an equatorial position. The crystal structure of the title compound is consolidated by intermolecular N--H...N, N--H...O and C--H...O hydrogen bonds, forming a three dimensional network. [ABSTRACT FROM AUTHOR]

The central cyclohexane ring of the title compound, C32H28N2O4, adopts a chair conformation, with puckering parameters QT = 0.618 (2) Å, θ = 176.72 (19)θ and φ = 290 (3)θ. In the crystal, molecules are linked by O--H...O, C--H...O and C--H...N hydrogen bonds, forming layers parallel to (100). These layers are linked by weak C--H...π interactions and van der Waals forces. A Hirshfeld surface analysis indicates that the contributions from the most prevalent interactions are H...H (41.2% contribution), C...H/H...C (20.3%), O...H/H...O (17.8%) and N...H/H...N (10.6%). [ABSTRACT FROM AUTHOR]

The title compound, 2C16H27NO⋅H2O, crystallizes in the monoclinic P21/c space group with two independent molecules (A and B) in the asymmetric unit. In the crystal, molecules A and B are linked through the water molecules by intermolecular O--H⋯O and O--H⋯N hydrogen bonds, producing chains along the b-axis direction. These chains are linked with neighboring chains parallel to the (103) plane via C--H⋯π interactions, generating ribbons along the b-axis direction. The stability of the molecular packaging is ensured by van der Waals interactions between the ribbons. According to the Hirshfeld surface study, H⋯H interactions are the most significant contributors to the crystal packing (80.3% for molecule A and 84.8% for molecule B). [ABSTRACT FROM AUTHOR]

The molecular conformation of the title compound, C20H15Cl2N3O2, is stabilized by an intramolecular O--H···O hydrogen bond, forming an S(6) ring motif. The central pyridine ring is almost planar [maximum deviation = 0.074 (3) Å]. It subtends dihedral angles of 86.10 (15) and 87.17 (14)°, respectively, with the phenyl and dichlorophenyl rings, which are at an angle of 21.28 (15)° to each other. The =C(--OH)CH3 group is coplanar. In the crystal, molecules are linked by intermolecular N--H···N and C--H···N hydrogen bonds, and N--H···π and C--H···π interactions, forming a three-dimensional network. The most important contributions to the crystal packing are from H···H (33.1%), C···H/H···C (22.5%), Cl···H/H···Cl (14.1%), O···H/H···O (11.9%) and N···H/H···N (9.7%) interactions. [ABSTRACT FROM AUTHOR]

In the title compound, C22H17N5·CH4O, the imidazolidine ring of the 1,2,3,5,6,7-hexa­hydro­imidazo[1,2-a]pyridine ring system is a twisted envelope, while the 1,2,3,4-tetra­hydro­pyridine ring adopts a twisted boat conformation. In the crystal, pairs of mol­ecules are linked by O—H⋯N and N—H⋯O hydrogen bonds via two methanol mol­ecules, forming a centrosymmetric R44(16) ring motif. These motifs are connected to each other by C—H⋯N hydrogen bonds and form columns along the a axis. The columns form a stable mol­ecular packing, being connected to each other by van der Waals inter­actions. A Hirshfeld surface analysis indicates that the most significant contributions to the crystal packing are from H⋯H (43.8%), N⋯H/H⋯N (31.7%) and C⋯H/H⋯C (18.4%) contacts. [ABSTRACT FROM AUTHOR]

In the title compound, C16H15N5, the 1,4-di­hydro­pyridine ring has a shallow boat conformation, while the 1,3-diazinane ring adopts an envelope conformation. In the crystal, pairwise N—H...N hydrogen bonds generate centrosymmetric dimers featuring R2²(12) motifs and C—H...N contacts connect these dimers to form double layers lying parallel to (001). Weak C—H...π and N—H...π inter­actions help to consolidate the double layers and van der Waals inter­actions occur between layers. A Hirshfeld surface analysis indicates that the most significant contributions to the crystal packing are from H...H (38.5%), N...H/H...N (33.3%) and C...H/H...C (27.3%) contacts. [ABSTRACT FROM AUTHOR]

In the title compound, C25H22N2O3S⋅0.04H2O, the central cyclo-hexane ring adopts a chair conformation. In the crystal, molecules are linked by N--H⋯O, C--H⋯O, and C--H⋯N hydrogen bonds, forming the molecular layers parallel to the bc plane, which interact by the van der Waals forces between them. A Hirshfeld surface analysis indicates that the contributions from the most prevalent interactions are H⋯H (41.2%), C⋯H/H⋯C (20.3%), O⋯H/H⋯O (17.8%) and N⋯H/H⋯N (10.6%). [ABSTRACT FROM AUTHOR]

In the title compound, C28H21N3O, the 1,2-dihydropyridine ring of the 1,2,7,8-tetrahydroisoquinoline ring system is planar as expected, while the cyclohexa-1,3-diene ring has a twist-boat conformation, with Cremer--Pople parameters QT= 0.367 (2) A, Φ = 117.3 (3)° and φ = 327.3 (4)°. The dihedral angles between the best planes through the isoquinoline ring system and the three phenyl rings are 81.69 (12), 82.45 (11) and 47.36 (10)°. In the crystal, molecules are linked via N-H...O and C-H...N hydrogen bonds, forming a three-dimensional network. Furthermore, the crystal packing is dominated by C-H...π bonds with a strong interaction involving the phenyl H atoms. The role of the intermolecular interactions in the crystal packing was clarified using Hirshfeld surface analysis, and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H...H (46.0%), C...H/H...C (35.1%) and N...H/H...N (10.5%) contacts. [ABSTRACT FROM AUTHOR]

In the cation of the title salt, C17H18N3S C3H7NO, the central thiazolidine ring adopts an envelope conformation with puckering parameters Q(2) = 0.310 (3) A ° and '(2) = 42.2 (6). In the crystal, each cation is connected to two anions by N--H Br hydrogen bonds, forming an R4 2(8) motif parallel to the (101) plane. van der Waals interactions between the cations, anions and N,Ndimethylformamide molecules further stabilize the crystal structure in three dimensions. The most important contributions to the surface contacts are from H H (55.6%), C H/H C (17.9%) and Br H/H Br (7.0%) interactions, as concluded from a Hirshfeld analysis. [ABSTRACT FROM AUTHOR]

In the crystal of the title compound, C7H5FN4S, the mol­ecules are non-planar, with dihedral angle formed by least-squares planes of tetra­zole and benzene rings of 59.94 (8) °. The crystal packing is formed by N—H···S hydrogen bonds, which link the mol­ecules into centrosymmetric dimers with an R²2(8) ring motif, and by the offset face-to-face π–π stacking inter­actions between the benzene rings, which join the dimers into layers parallel to (100). The Hirshfeld surface analysis shows that the most important contributions to the surface contacts are from N···H/H···N (21.9%), S···H/H···S (21.1%), H···H (14.6%), F···H/H···F (11.8%) and C···H/H···C (9.5%) inter­actions. [ABSTRACT FROM AUTHOR]

In the cation of the title salt, C9H12N3S+·Br-, the thiazolidine ring adopts an envelope conformation with the C atom adjacent to the phenyl ring as the flap. In the crystal, N—H···Br hydrogen bonds link the components into a three dimensional network. Weak π–π stacking interactions between the phenyl rings of adjacent cations also contribute to the molecular packing. A Hirshfeld surface analysis was conducted to quantify the contributions of the different intermolecular interactions and contacts. [ABSTRACT FROM AUTHOR]

The title salt, C16H15ClN3S+.Br-, is isotypic with (E)-3-[(4-fluorobenzylidene)-amino]-5-phenylthiazolidin-2-iminium bromide [Khalilov et al. (2019). Acta Cryst. E75, 662-666]. In the cation of the title salt, the atoms of the phenyl ring attached to the central thiazolidine ring and the atom joining the thiazolidine ring to the benzene ring are disordered over two sets of sites with occupancies of 0.570 (3) and 0.430 (3). The major and minor components of the disordered thiazolidine ring adopt slightly distorted envelope conformations, with the C atom bearing the phenyl ring as the flap atom. In the crystal, centrosymmetrically related cations and anions are linked into dimeric units via N--H···Br hydrogen bonds, which are further connected by weak C--H. . .Br contacts into chains parallel to the a axis. Furthermore, not existing in the earlier report of (E)-3-[(4-fluorobenzylidene)amino]-5-phenylthiazolidin-2-iminium bromide, C--H···π interactions and π-π stacking interactions [centroid-to-centroid distance = 3.897 (2) A°] between the major components of the disordered phenyl ring contribute to the stabilization of the molecular packing. Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions for the crystal packing are from H···H (30.5%), Br···H/H···Br (21.2%), C···H/H···C (19.2%), Cl···H/H···Cl (13.0%) and S···H/H···S (5.0%) interactions. [ABSTRACT FROM AUTHOR]

In the cation of the title salt, C16H15FN3S+·Br-, the phenyl ring is disordered over two sets of sites with a refined occupancy ratio of 0.503 (4):0.497 (4). The mean plane of the thiazolidine ring makes dihedral angles of 13.51 (14), 48.6 (3) and 76.5 (3)° with the fluorophenyl ring and the major- and minor-disorder components of the phenyl ring, respectively. The central thiazolidine ring adopts an envelope conformation. In the crystal, centrosymmetrically related cations and anions are linked into dimeric units via N--H···Br hydrogen bonds, which are further connected by weak C--H···Br hydrogen bonds into chains parallel to [110]. Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H···H (44.3%), Br···H/H···Br (16.8%), C···H/H···C (13.9%), F···H/H···F (10.3%) and S···H/H···S (3.8%) interactions. [ABSTRACT FROM AUTHOR]

In the cation of the title salt, the central thiazolidine ring adopts an envelope conformation. In the crystal N-H ··· Br hydrogen bonds link the components into a bi-dimensional network with the cations and anions stacked parallel to plane (101). The molecular structure shows several positional disorders over -CF3 and thiazolidine fragments and these were modeled. The weak intermolecular interactions in the crystal structure are mainly constituted by H ··· F, H ··· p and H ··· Br. Hirshfeld surface analysis were used to verify the contributions of the different intermolecular interactions. [ABSTRACT FROM AUTHOR]

Cooperative action of hydrogen and halogen bonding in the reaction of 3‐(3,5‐di‐tert‐butyl‐4‐hydroxyphenyl)‐1‐phenylprop‐2‐en‐1‐one with HCl or HBr in alcohol medium under microwave irradiation (20 W, 80 °C, 10 min) allows the isolation of the haloetherification products (2S,3S)‐3‐(3‐tert‐butyl‐5‐chloro‐4‐hydroxyphenyl)‐2‐chloro‐3‐ethoxy‐1‐phenylpropan‐1‐one, C21H24Cl2O3, (2S,3S)‐2‐bromo‐3‐(3‐tert‐butyl‐5‐bromo‐4‐hydroxyphenyl)‐3‐methoxy‐1‐phenylpropan‐1‐one, C20H22Br2O3, and (2S,3S)‐2‐bromo‐3‐(3‐tert‐butyl‐5‐bromo‐4‐hydroxyphenyl)‐3‐ethoxy‐1‐phenylpropan‐1‐one, C21H24Br2O3, in good yields. Both types of noncovalent interactions, e.g. hydrogen and halogen bonds, are formed to stabilize the obtained products in the solid state. The reaction of 3‐(3,5‐di‐tert‐butyl‐4‐hydroxyphenyl)‐1‐phenylprop‐2‐en‐1‐one with HCl or HBr in MeOH of EtOH leads to the haloetherification products 3‐(3‐tert‐butyl‐5‐halo‐4‐hydroxyphenyl)‐2‐halo‐3‐alkoxy‐1‐phenylpropan‐1‐ones. Both intermolecular hydrogen and halogen bonds were found in the crystal structures of the haloetherification products of chalcone. [ABSTRACT FROM AUTHOR]

In the cation of the title salt, C15H15N4S+.Br.H2O, the central thiazolidine ring adopts an envelope conformation with puckering parameters Q(2) = 0.279 (4) Å and φ(2) = 222.5 (9)°. The mean plane of the thiazolidine ring makes dihedral angles of 12.4 (2) and 66.8 (3)° with the pyridine and phenyl rings, respectively. The pyridine ring in the title molecule is essentially planar (r.m.s deviation = 0.005 Å). In the crystal, the cations, anions and water molecules are linked into a three-dimensional network, which forms cross layers parallel to the (120) and (120) planes via O--H...Br, N--H...Br and N--H...N hydrogen bonds. C-- H...π interactions also help in the stabilization of the molecular packing. Hirshfeld surface analysis and 2D (two-dimensional) fingerprint plots indicate that the most important contributions to the crystal packing are from H...H (35.5%), C...H/H...C (23.9%), Br...H/H...Br (16.4%), N...H/H...N (10.6%) and S...H/H...S (7.9%) interactions. [ABSTRACT FROM AUTHOR]

In the cation of the title salt, C16H14C12N3S+Br-, the central thiazolidine ring adopts an envelope conformation. The phenyl ring is disordered over two sites with a refined occupancy ratio of 0.541 (9):0.459 (9). In the crystal, C--H...Br and N--H-Br hydrogen bonds link the components into a three-dimensional network with the cations and anions stacked along the b-axis direction. Weak C -- H... πinteractions, which only involve the minor disorder component of the ring, also contribute to the molecular packing. In addition, there are also inversion-related C1...C1 halogen bonds and C -- C I...π(ring) contacts. A Hirshfeld surface analysis was conducted to verify the contributions of the different intermolecular interactions. [ABSTRACT FROM AUTHOR]

We report an unprecedented multicomponent reaction of acetoacetanilide with malononitrile leading to a structurally novel bicyclic product (9) in a high yield. The structure has been confirmed by X-ray crystallography and comparative Hirshfeld surface analysis of 5-cyano-2-hydroxy-2-methyl-N-phenyl-4-(yridine-4-yl)-6-(thiophen-2-yl)-3,4-dihydro-2H-pyran-3-carboxamide 2, 5-cyano-2-hydroxy-2-methyl-6-oxo-N-phenyl-4-(thiophen-2-yl)piperidine-3-carboxamide 4 and 2-(8-amino-7,8a-dicyano-1-imino-4a-methyl-3-oxo-2-phenyl-1,3,4,4a,5,8a-hexahydroisoquinolin-6(2H)-ylidene)-N-phenylacetamide 9. [ABSTRACT FROM AUTHOR]

C23H27BrO2, P21/n (no. 14), a = 10.3200(18) Å, b = 15.905(3)(6) Å, c = 12.913(2) Å, β = 97.683(4), V = 2100.6(6) Å3, Z = 4, Rgt(F) = 0.0319, wRref(F2) = 0.0872, T = 296(2) K. [ABSTRACT FROM AUTHOR]

C23H27BrO2, P21/n (no. 14), a = 10.3200(18) Å, b = 15.905(3)(6) Å, c = 12.913(2) Å, β = 97.683(4), V = 2100.6(6) Å3, Z = 4, Rgt(F) = 0.0319, wRref(F2) = 0.0872, T = 296(2) K. [ABSTRACT FROM AUTHOR]

C23H28O2, monoclinic, P21/n (no. 14), a = 8.9114(3) Å, b = 17.7151(6) Å, c = 12.6087(5) Å, β = 100.0520(10), V = 1959.93(12) Å3, Z = 4, Rgt(F) = 0.061, wRref(F2) = 0.171, T = 296(2) K. [ABSTRACT FROM AUTHOR]

C23H28O2, monoclinic, P21/n (no. 14), a = 8.9114(3) Å, b = 17.7151(6) Å, c = 12.6087(5) Å, β = 100.0520(10), V = 1959.93(12) Å3, Z = 4, Rgt(F) = 0.061, wRref(F2) = 0.171, T = 296(2) K. [ABSTRACT FROM AUTHOR]

The title compound, bis-[di-thio-bis-(formamidinium)] hexa-bromido-ruthenium dibromide trihydrate, [(NH 2 ) 2 CSSC(NH 2 ) 2 ] 2 [RuBr 6 ]Br 2 ·3H 2 O, crystallizes in the ortho-rhom-bic system, space group Cmcm , Z = 4. The [RuBr 6 ] 2- anionic complex has an octa-hedral structure. The Ru-Br distances fall in the range 2.4779 (4)-2.4890 (4) Å. The S-S and C-S distances are 2.0282 (12) and 1.783 (2) Å, respectively. The H 2 O mol-ecules, Br - ions, and NH 2 groups of the cation are linked by hydrogen bonds. The conformation of the cation is consolidated by intra-molecular O-H⋯Br, O-H⋯O, N-H⋯Br and N-H⋯O hydrogen bonds. The [(NH 2 ) 2 CSSC(NH 2 ) 2 ] 2+ cations form a hydrogen-bonded system involving the Br - ions and the water mol-ecules. Two Br - anions form four hydrogen bonds, each with the NH 2 groups of two cations, thus linking the cations into a ring. The rings are connected by water mol-ecules, forming N-H⋯O-H⋯Br hydrogen bonds., (© Rudnitskaya et al. 2024.)

In the title compound, C 19 H 17 NO 5 S, the cyclo-hexene ring adopts nearly an envelope conformation. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds, forming a three-dimensional network. In addition, C-H⋯π inter-actions connect the mol-ecules 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%) inter-actions are the most significant contributors to the crystal packing., (© Naghiyev et al. 2024.)

The asymmetric unit of the title compound, C 25 H 18 N 6 ·H 2 O, comproses two mol-ecules ( I and II ), together with a water mol-ecule. The terminal phenyl groups attached to the methyl groups of the mol-ecules I and II do not overlap completely, but are approximately perpendicular. In the crystal, the mol-ecules 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 mol-ecules, forming layers parallel to the (001) plane. C-H⋯π inter-actions between these layers ensure the cohesion of the crystal structure. A Hirshfeld surface analysis indicates that H⋯H (39.1% for mol-ecule I ; 40.0% for mol-ecule II ), C⋯H/H⋯C (26.6% for mol-ecule I and 25.8% for mol-ecule II ) and N⋯H/H⋯N (24.3% for mol-ecules I and II ) inter-actions are the most important contributors to the crystal packing., (© Mamedov et al. 2024.)

In the title compound, C 20 H 17 BrO 5 S, mol-ecules are connected by inter-molecular C-H⋯S hydrogen bonds with R 2 2 (10) ring motifs, forming ribbons along the b -axis direction. C-H⋯π inter-actions 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%) inter-actions are the most significant contributors to the crystal packing. The thio-phene ring and its adjacent di-carboxyl-ate 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 thio-phene group is disordered by a rotation of 180° around one bond., (© Naghiyev et al. 2024.)