Search

The title compound (systematic name: pyridinium 4-methylbenzenesulfonate), C5H6N+·C7H7O3S−, is the pyridinium salt of para-toluenesulfonic acid. In the crystal, classical N—H...O hydrogen bonds as well as C—H...O contacts connect the cationic and anionic entities into sheets lying parallel to the ab plane.

The title compound (systematic name: rac-2-hydroxy-3-methylbutanoic acid), C5H10O3, is the constitutional isomer of α-hydroxybutanoic acid. In the crystal, hydrogen bonds involving the alcoholic hydroxyl group give rise to centrosymmetric dimers that are extended to sheets perpendicular to the crystallographic c axis.

The title compound, C12H22O2, is a symmetric diol derived from the pinacol coupling of cyclohexanone. The asymmetric unit contains three complete molecules. The cyclohexane moieties adopt chair conformations. Cooperative hydrogen bonding connects the individual molecules to infinite chains propagating along the crystallographic a-axis direction.

In the title compound, C15H12Cl2O3, the aromatic rings make a dihedral angle of 10.78 (4)°. In the molecule, there is a short C—H...O contact. In the crystal, C—H...O contacts connect the molecules into C(7)C(8) chains along the b axis. The shortest intercentroid distance between two benzoic acid aromatic systems is 3.7416 (8) Å.

In the title compound, C19H13ClO3, an ester of 1-naphthoic acid with an aromatic alcohol, the least-squares planes defined by the C atoms of the respective aromatic systems enclose an angle of 77.16 (3)°. In the crystal, C—H...O contacts connect the molecules into undulating sheets parallel to the bc plane.

The title compound (systematic name: rac-3,3,3-trifluoro-2-hydroxypropanoic acid), C3H3F3O3, is a fluorinated derivative of lactic acid. The O=C—C—O(H) torsion angle is 13.26 (15)°. In the crystal, O—H...O hydrogen bonds and C—H...O contacts connect the molecules into sheets perpendicular to the c axis.

In the title perfluorinated hydroxyisobutyric acid derivative, C4H2F6O3, the molecule shows approximately Cs symmetry. The carboxy group is nearly coplanar with the C—OH moiety and the O=C—C—O(H) torsion angle is 5.5 (2)°. An intramolecular O—H...O hydrogen bond occurs. In the crystal, O—H...O hydrogen bonds connect the molecules into supramolecular chains along the a-axis direction.

In the title picrate salt of a dihalogenated aniline derivative, C6H6ClF+·C6H2N3O7−, the intracyclic C—C—C angles in the picrate anion cover a broad range [111.95 (12)–125.38 (13)°], while those in the aromatic cation span a much narrower range [118.25 (14)–122.33 (13)°]. In the crystal, classical N—H...O hydrogen bonds, as well as C—H...O contacts, connect the ions into layers parallel to (001).

In the title salt, C26H27F2N2+·C4H5O4−, the piperazine N atom bearing the vinylic substituent is protonated. The piperazine ring adopts a chair conformation. In ther crystal, the succinate monoanions are connected via short O—H...O hydrogen bonds between the carboxylic acid and carboxylate groups into undulating chains extending along [001] and the flunarizinium monocations are attached to these chains via N+—H...O− hydrogen bonds. C—H...O interactions connect these chains into a three-dimensional network. The shortest centroid–centroid distance of 3.7256 (10) Å was found between one of the fluorinated benzene rings and the non-fluorinated phenyl ring in the neighbouring molecule related by a glide plane.

In the title compound, C11H10INO3, an addition product of itaconic acid anhydride and 4-iodoaniline, the least-squares planes defined by the atoms of the aromatic moiety and the non-H atoms of the carboxylic acid group enclose an angle of 74.82 (11)°. In the crystal, classical O—H...O hydrogen bonds formed by carboxylic groups, as well as N—H...O hydrogen bonds formed by amide groups, are present along with C—H...O contacts. Together, these connect the molecules into dimeric chains along the b-axis direction.

In the title compound, C27H29N5O6S·H2O {systematic name: 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)pyrimidin-4-yl]benzene-1-sulfonamide monohydrate], the dihedral angle between the mean planes of the pyrimidine rings is 27.0 (1)°. The dihedral angle between the mean planes of the benzene rings is 47.7 (8)°, forming a U-shaped channel around the chain of twisted pyrimidine rings. The crystal packing is stabilized by O—H...O, O—H...N and N—H...O hydrogen bonds with a single water molecule, and weak O—H...N intermolecular interactions between the hydroxy group and one of the pyrimidine rings producing an two-dimensional supramolecular array in the bc plane. The title compound studied was a merohedral twin with the major component being approximately 57%.

In the title compound, C28H19BrF2O2, the C=C double bond is E-configured. In the crystal, C—H...O and C—H...F contacts connect molecules into planes perpendicular to the c axis. The shortest centroid–centroid distance between two aromatic systems is 3.6745 (12) Å between one of the para-fluorophenyl rings and its symmetry-generated equivalent.

In the title compound, C14H19N3O2, the heterocycle adopts a 1C4 conformation with the N atom being one of the flap atoms. In the crystal, classical N—H...O hydrogen bonds and C—H...O contacts connect the molecules into a three-dimensional network.

In the title compound, C19H16F3NO6, a quinoline derivative featuring an annealated furan substituent, the mean planes of the carboxy substituents are at an angle of 74.3 (2)°. In the crystal, C—H...O contacts result in undulating chains along [110]. C—H...F contacts also occur. The shortest centroid–centroid distance between rings is 3.3376 (7) Å, involving two furan rings of neighbouring molecules.

In the title compound, C22H15Cl2FO2, a chalcone derivative featuring a threefold-halogenated aromatic substituent, the conformation about the C=C bond is E. In the crystal C—H...F and C—H...Cl contacts connect the molecules into undulating sheets parallel to (101). In addition, C—H...π interactions are also present.

In the title pyrimidine derivative, C12H16N2OS, the tetrahydropyrimidine ring adopts an envelope conformation with the C atom of the methylene –CH2– group as the flap. In the crystal, N—H...O and N—H...S hydrogen bonds connect molecules into undulating sheets perpendicular to the a axis.

The asymmetric unit of the title compound, C13H10F3NO3, contains two independent molecules with similar conformations. In the crystal, N—H...O hydrogen bonds link alternating independent molecules into chains in [-110]. In the chain, the quinoline planes of the independent molecules are almost perpendicular to each other, forming a dihedral angle of 89.8 (1)°. π–π interactions between the aromatic rings of quinoline bicycles related by inversion centres [for two independent centrosymmetric dimers, the shortest centroid–centroid distances are 3.495 (1) and 3.603 (1) Å] link the hydrogen-bonded chains into layers parallel to (110). Weak C—H...F and C—H...O interactions further consolidate the crystal packing.

The title compound, C24H18BrF3N4O4, is a 1,2,3-triazole derivative featuring, among others, a quinoline-derived substituent. In the crystal, C—H...O, C—H...N and C—H...F contacts connect the molecules into a three-dimensional network. The shortest centroid–centroid distance between two aromatic systems is 3.896 (2) Å and is found between the two different six-membered rings of the quinoline scaffold in neighbouring molecules.

In the title compound, C14H10BrClO2, a twofold halogenated derivative of phenylated phenyloxyethanone, the least-squares planes defined by the C atoms of the aromatic rings subtend an angle of 71.31 (17)°. In the crystal, C—H...O contacts connect the molecules into chains along the b-axis direction.

In the title compound, C23H27N3O4, the dihydropyridine ring adopts a 1,4B conformation. Intramolecular C—H...O contacts occur. In the crystal, N—H...O and N—H...N hydrogen bonds and C—H...N contacts connect the molecules into strands along the a-axis direction.

The asymmetric unit of the title compound, C30H22N2O6, comprises a half-molecule of the cyclobutane derivative. The least-squares planes defined by the respective C atoms of the aromatic substituents intersect at angles of 76.81 (7) and 89.22 (8)° with the least-squares plane defined by the C atoms of the cyclobutane ring. In the crystal, C—H...O contacts connect the molecules into a three-dimensional network. The shortest centroid–centroid distance between the two different aromatic rings is 3.9601 (8) Å.

In the title compound, C21H23N3O4S·H2O, the methylsulfanyl group is disordered over two sets of sites with site-occupancy factors of 0.631 (11) and 0.369 (11). The dihydropyridine ring adopts an E4 conformation. In the crystal, classical O—H...N, O—H...O and N—H...O hydrogen bonds, as well as C—H...O and C—H...S contacts, connect the molecules into a three-dimensional network.

In the title compound, C8H8Br2O2, all non-H atoms lie essentially in a common plane (r.m.s deviation of all fitted non-H atoms = 0.0330 Å). In the crystal, weak C—H...O hydrogen bonds connect the molecules, forming chains which extend along the b-axis direction.

The title compound, C28H19ClF2O2, is a polysubstituted terphenyl derivative bearing a Michael system in which the C=C double bond has an E conformation. In the crystal, C—H...Cl and C—H...O contacts connect the molecules into layers lying perpendicular to the a axis. The shortest intercentroid distance between symmetry-related 4-fluorophenyl groups is 3.7547 (16) Å.

In the title molecule, C16H8Cl2FNO, the benzene rings form a dihedral angle of 78.69 (8)°. The F atom is disordered over two positions in a 0.530 (3):0.470 (3) ratio. The crystal packing exhibits π–π interactions between dichloro-substituted rings [centroid–centroid distance = 3.6671 (10) Å] and weak intermolecular C—H...F contacts.

The title compound [systematic name: 4-diphenylmethyl-1-(3-phenylprop-2-en-1-yl)-piperazin-1-ium 2-carboxy-4,6-dinitrophenolate], C26H29N2+·C7H3N2O7−, is the dinitrosalicylate salt of a tertiary amine. Deprotonation of the carboxylic acid group occurred on the phenolic hydroxy group. The diazacyclohexane ring adopts a chair conformation. Intramolecular O—H...O and intermolecular C—H...O and N—H...O hydrogen bonds are observed. The N—H...O hydrogen bonds are bifurcated at the H atom and connect the cinnarizinium and 3,5-dinitrosalicylate ions together. Intermolecular C—H...O hydrogen bonds connect the components into layers perpendicular to the crystallographic a axis.

In the title compound, C15H9Cl2FO, the F atom shows positional disorder over two positions, with site-occupancy factors of 0.747 (4) and 0.253 (4). The dihedral angle between the rings is 86.37 (10)°. In the crystal, C—H...O contacts connect the molecules into chains along the c axis. The shortest inter-centroid distance between two aromatic systems is 3.6686 (12) Å and is apparent between the halogenated rings.

In the title compound, C24H15Cl2N3O3, the C=C double bond is E configured. The 1-phenyl-1H-pyrazole moiety is roughly planar (r.m.s. deviation of all fitted non-H atoms = 0.0780 Å), but the mean planes of the two components are inclined at an angle of 9.95 (7)°. The mean plane defined by the non-H atoms of the 1H-pyrazole ring encloses angles of 9.95 (7), 24.54 (6) and 43.02 (6)° with the mean planes of the different benzene rings. In the crystal, C—H...O contacts are present and result in the formation of a double-layer two-dimensional network lying parallel to (110). The shortest intercentroid distance between two aromatic systems is 3.5455 (7) Å and is apparent between two pyrazole systems. Further π–π interactions are manifest between a pair of 4-nitrophenyl rings [centroid-to-centroid distance = 3.6443 (7) Å] and a pair of 2,4-dichlorophenyl rings [centroid-to-centroid distance = 3.7797 (7) Å].

In the title methylbenzoate compound, C16H16O3, the molecule is essentially planar (r.m.s. of all fitted non-H atoms = 0.0370 Å); the dihedral angle between the phenyl rings is 2.30 (7)°. Apart from a C—H...π interaction, no marked intermolecular contacts are obvious.

In the title compound, C16H13FO4, the aromatic rings enclose an angle of 73.68 (6)°. In the crystal, C—H...O and C—H...F contacts connect the molecules into a three-dimensional network. The shortest intercentroid distance between two aromatic π-systems is 3.6679 (7) Å and is apparent between the fluorinated phenyl groups.

The title compound, C32H18F4N4S2, is a disulfide symmetrically substituted with two diaza-meta-terphenyl groups. In the crystal, the molecule adopts a twisted conformation with a C—S—S—C torsion angle of −91.82 (7)°. One of the 4,6-(4-fluorophenyl)pyrimidine groups is virtually planar, with dihedral angles between the pyrimidine and benzene groups of 4.00 (8) and 5.44 (8)°, wheares the other is non-planar with analogues dihedral angles of 18.69 (8) and 26.60 (8)°. The planar 4,6-(4-fluorophenyl)pyrimidine groups are involved in π–π stacking interactions via their 4-fluorophenyl groups [centroid–centroid distances of 3.8556 (11) and 3.9284 (11) Å] that assemble the molecules into columns extended along the a axis. In addition, the structure is stabilized by C—F...π [F...centroid = 3.4017 (16) Å], C—H...F and C—H...π interactions.

The title compound, C15H16F3NO4, is an N-substituted derivative of ortho-trifluoromethylaniline featuring a twofold Michael system. The least-squares planes defined by the atoms of the phenyl ring and the atoms of the Michael system enclose an angle of 15.52 (5)°. Apart from classical intramolecular N—H...O and N—H...F hydrogen bonds, intermolecular C—H...O contacts are observed, the latter connecting the molecules into chains along [110]. The shortest intercentroid distance between two aromatic systems is 3.6875 (9) Å.

In the title molecular salt, C15H14ClN2OS+·C6H2N3O7−, protonation occurred on the double-bonded N atom. One of the nitro groups shows slight disorder over two orientations, with an occupancy ratio of 0.91:0.09. In the crystal, classical N—H...O hydrogen bonds, as well as C—H...O contacts connect the components into a three-dimensional network. The seven-membered ring adopts a boat-like conformation. The least-squares plane defined by its non-H atoms encloses an angle of 38.99 (6)° with the benzene ring bonded to it.

In the title compound, C15H8Cl2F2O, the C=C double bond is in the E configuration. In the cyrstal, C—H...O hydrogen bonds connect the molecules into chains along the c axis. A π–π interaction of 3.628 (1) Å is also observed between two polyhalogenated benzene rings. The dichlorosubstituted ring exhibits partial disorder over two sets of sites, with site-occupancy factors of 0.573 (3) and 0.427 (3).

In the title compound, C20H16N2OS, the aniline substituent essentially coplanar with the benzothiazole moiety (with an r.m.s. deviation of all fitted non-H atoms of 0.0612 Å). The phenol group is almost perpendicular to the benzothiazolylaniline group, with an interplanar angle of 88.36 (2)°. In the crystal, molecules aggregate as centrosymmetric dimers by pairs of O—H...N hydrogen bonds. C—H...O contacts and N—H...π(arene) interactions also occur.

The title compound, C28H20F2O2, is a polysubstituted terphenyl derivative bearing a Michael system. The C=C double bond is E configured. In the crystal, C—H...O and C—H...F contacts connect the molecules, forming undulating sheets that lie perpendicular to the crystallographic a axis. The shortest π–π interaction [centroid–centroid distance = 3.7163 (7) Å] involves the para-fluorophenyl ring in the para position to the Michael system, and its symmetry-generated equivalent.

In the title compound, C28H19F2NO4, a polysubstituted terphenyl derivative bearing a Michael system, the C=C double bond has an E configuration. Two C—H...F contacts connect molecules into inversion dimers. In addition, a C–H...π as well as a C–F...π contact can be identified. The shortest centroid–centroid distance between two aromatic rings is 3.9535 (8) Å, between one of the para-fluorobenzene rings and its symmetry-generated equivalent.

The title compound, C29H22F2O3, is a meta-terphenyl derivative featuring a Michael-system-derived substituent with an E-configured C=C function. In the crystal, C—H...O and C—H...F contacts connect the molecules into planes parallel to (101). The shortest centroid–centroid distance between two aromatic systems is 3.7169 (7) Å and is apparent between the terminal benzene ring of the Michael-system-derived substituent and its symmetry-generated equivalent.

In the meta-terphenyl fragment of the title molecule, C29H22F2O2, the two fluorophenyl rings are twisted from the central benzene ring by 46.72 (6) and 41.70 (6)°, respectively. In the crystal, weak C—H...O and C—H...F hydrogen bonds link the molecules into layers parallel to the ab plane. The crystal packing exhibits π–π interactions, the shortest distance between the centroids of aromatic rings being 3.6364 (7) Å.

There are two molecules in the asymmetric unit of the title compound, C16H18O, a tertiary alcohol featuring a 2-benzylphenyl substituent. Co-operative O—H...O hydrogen bonds connect the molecules into tetramers.

In the title compound, C28H19F3O2, the C=C double bond has an E configuration. In the crystal, C—H...F contacts link the molecules into chains along [111]. The shortest centroid–centroid distance between two π systems is 3.8087 (8) Å and is apparent between the para-fluorophenyl group attached to the Michael system and its symmetry-generated equivalent.

The title compound (systematic name: 4-{3-[2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl]propyl}-1-(2-hydroxyethyl)piperazine-1,4-diium dichloride), C23H31N3O+·2Cl−, is the dihydrochloride of a piperazine derivative bearing a bulky 3-(5H-dibenz[b,f]azepin-5-yl)propyl substituent. Protonation took place on both N atoms of the piperazine unit. The diazacyclohexane ring adopts a chair conformation. N—H...Cl, O—H...Cl and C—H...Cl hydrogen bonding as well as C—H...O contacts connect the components into a three-dimensional network in the crystal. Two C—H...π contacts are also observed.

The title compound, C9H12NO2+·Cl−, is the hydrochloride of an N-substituted glycine derivative. The non-H atoms of the alkyl part of the molecule lie nearly in a plane (r.m.s. deviation of all fitted non-H atoms = 0.0142 Å). In the crystal structure, O—H...Cl, N—H...Cl and C—H...O hydrogen bonds involving both O atoms as well as C—H...Cl contacts connect the components of the title compound into a three-dimensional network.

The title compound, C10H12ClNO2, is a halogenated derivative of a secondary amide bearing an aromatic substituent. The C(=O)—N(H)—Car—Car torsion angle of −33.70 (18)° rules out the presence of resonance spanning the amide as well as the aromatic system. In the crystal, classical N—H...O hydrogen bonds, as well as C–H...O contacts connect the molecules into chains propagating along the a axis.

The title compound (also known as 9-hydroxyrisperidone), C23H27FN4O3, is a heterocyclic compound with manifold pharmacological properties. The hydroxy group shows disorder over two positions, with site-occupancy factors of 0.856 (2) and 0.144 (2). The piperidine ring adopts a chair conformation, while the annulated ring bearing the hydroxy group is present in a half-chair conformation. Classical O—H...O hydrogen bonds as well as C—H...N contacts connect the molecules into undulating sheets lying perpendicular to the crystallographic b axis. The shortest centroid–centroid distance between two centers of gravity is 3.5867 (8) Å and is apparent between the benzoxazole moiety and the six-membered ring bearing the keto substituent.

In the title compound, C15H16N2O2S, the N–C(=S) bond lengths are indicative of the presence of amide-type resonance. The dihedral angles between the thiourea unit and the attached aromatic rings are 59.80 (5) and 73.41 (4)° while the dihedral angle between the rings is 56.83 (4)°. In the crystal, inversion dimers linked by pairs of N—H...S hydrogen bonds occur. An N—H...π interaction is observed for the second amino group. The shortest centroid–centroid distance between two aromatic systems is 4.0958 (8) Å.

The asymmetric unit of the title neutral rhenium(V) coordination compound, [ReBr2(C10H11N2O)O(C18H15P)], contains two molecules. In each of the two molecules the metal atom is octahedrally coordinated, the bromido ligands being cis-orientated. The chelate ligand is present in its imine-tautomeric form. In the crystal, C—H...Br contacts connect the molecules into chains along [101]. The shortest intercentroid distance between two aromatic rings was found to be 3.906 (2) Å.

The title compound, C30H28N6O2, is a symmetric diimine derived from ortho-dibenzaldehyde. Both C=N bonds are (E)-configured. The terminal N-bonded phenyl groups adopt staggered conformations relative to their respective parent heterocycles, the relevant least-squares planes intersect at angles of 32.35 (11) and 38.59 (10)°. In the crystal, C—H...O contacts connect the molecules into chains along the b axis and give rise to a C11(14)C11(14) and a R22(12) pattern on different levels of graph-set analysis. The shortest intercentroid distance between two centroids was found at 4.2074 (11) Å between the two five-membered heterocycles.

The asymmetric unit of the title salt, C17H19F2N2+.C15H13O2−, derived from a 1,4-diazacyclohexane derivative and a carboxylic acid, contains two formula units. The cation is protonated at the secondary amine functionality. The six-membered heterocycles adopt chair conformations. The fluorophenyl rings in the two cations make dihedral angles of 77.21 (19) and 78.8 (2)° while the aromatic rings in the anions enclose angles of 69.5 (2) and 69.9 (2)°. In the crystal, classical N—H...O hydrogen bonds as well as C—H...F and C—H...O contacts connect the entities into layers parallel to ac.

The title compound {systematic name: 4-[bis(4-fluorophenyl)methyl]piperazin-1-ium 2,4,6-trinitrophenolate}, C17H19F2N2+·C6H2N3O7−, is the picrate salt of a piperazine-supported amine bearing a benzhydryl substituent on one of its N atoms. During co-crystallisation, protonation took place on the N atom of the secondary amine functionality. The non-aromatic six-membered heterocycle adopts a chair conformation. In the crystal, N—H...O hydrogen bonds as well as C—H...O contacts connect the components into a three-dimensional network.