metal-organic compounds
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The asymmetric unit of the title complex, [Tb2(C7H5O2)6(C12H8N2)2]·2C7H6O2, consists of one-half of the complex molecule, which lies on a crystallographic inversion centre, and one benzoic acid solvent molecule. The two TbIII ions are linked by four bridging benzoate ions, with a TbTb distance of 3.9280 (6) Å. Additionally, each TbIII ion is coordinated by one phenanthroline heterocycle and a bidentate benzoate ion. The irregular nine-coordinated geometry of the TbIII ion is composed of seven O and two N atoms. The molecular structure is stabilized by intramolecular C—HO hydrogen bonds. In the crystal structure, molecules are linked into chains along the a axis by intermolecular C—HO hydrogen bonds. The crystal structure is further stabilized by intermolecular C—HO and C—Hπ interactions. Weak π–π interactions are also observed [centroid–centroid distances = 3.6275 (14)–3.6604 (14) Å].
metal-organic compounds
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The asymmetric unit of the title compound, [Fe(C5H5)(C7H8N3S)], consists of two crystallographically independent molecules, A and B. The cyclopentadienyl (Cp) rings in both molecules adopt an eclipsed conformation and are parallel to each other, forming dihedral angles of 2.5 (3) and 1.1 (3)°, respectively. The mean plane of the semicarbazone group is coplanar with the attached Cp ring in molecule A, whereas it is twisted away in molecule B. In the crystal structure, intermolecular N—HS hydrogen bonds link the molecules into two-dimensional planes parallel to the ab plane. The structure is further consolidated by C—Hπ interactions.
metal-organic compounds
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The asymmetric unit of the title polymeric complex, {[Sn2=(C6H5)6(C3H2O4)(H2O)]·C3H6O}n, comprises of two Sn cations, one malonate anion and a non-coordinating acetone solvent molecule. Both crystallographically independent Sn cations are five-coordinated by two O and three C atoms in a distorted trigonal-bipyrimidal geometry. One of the Sn cations is bridged by the malonate units, affording polymeric chains which run along [001]. Weak intramolecular C—Hπ interactions stabilize the molecular structure. In the crystal structure, adjacent chains are interconnected by intermolecular O—HO and C—HO hydrogen bonds into a three-dimensional supramolecular structure. A weak intermolecular C—Hπ interaction is also observed.
metal-organic compounds
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The asymmetric unit of title compound, [Fe(C5H5)(C9H12N3S)], contains two crystallographically independent molecules, A and B. The two cyclopentadienyl (Cp) rings are parallel to each other in both molecules, forming dihedral angles of 2.3 (3) and 1.0 (3)°, respectively, and adopt an eclipsed conformation. The mean plane of the semicarbazone group is twisted slightly away from the attached Cp ring in both molecules, the dihedral angles between the mean plane and the Cp ring being 15.3 (2) and 10.8 (2)°. The ethyl group in molecule A is coplanar with the mean plane of the semicarbazone group [C—N—C—C torsion angle = −175.2 (4)°], whereas it is nearly perpendicular in molecule B [C—N—C—C torsion angle = 84.8 (6)°]. In the crystal structure, intermolecular N—HS hydrogen bonds link the molecules into dimers. These dimers are further linked into chains via intermolecular C—HS hydrogen bonds. The crystal studied was a non-merohedral twin with a refined ratio of the twin components of 0.265 (2):0.735 (2).
metal-organic compounds
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In the title compound, [Na(C6H3Cl2O3S)(H2O)]n, the NaI ion is pentacoordinated by three dichlorobenzenesulfonate anions and two water molecules, forming a distorted trigonal-bipyramidal geometry. The NaI ions are bridged by the sulfonate groups and the water molecules, leading to a polymeric layer structure parallel to the bc plane in which O—HO hydrogen bonds are observed.
organic compounds
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The title compound, C27H45Cl, is a second monoclinic polymorph which crystallizes in the space group P21 with four crystallographically independent molecules in the asymmetric unit. The structure was previously reported [Bernal et al. (1940). Philos. Trans. R. Soc. London Ser. B, 239, 135–182; Vani & Vijayan (1979). Mol. Cryst. Liq. Cryst. 51, 253–264], also in the space group P21, but with two unique molecules in the asymmetric unit. As in the previously reported structures, rings A and C in the molecule adopt chair conformations with half-chair conformations for rings B and D. The ring junctions B–C and C–D are trans, whereas the junction A–B is quasi-trans. In the crystal structure, molecules are arranged in a head-to-tail fashion along a and are stacked along the b axis.
organic compounds
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In the title sydnone compound [systematic name: 3-(2,3-dimethyl-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol-4-yl)-1,2,3-oxadiazol-3-ium-5-olate], C13H12N4O3, the oxadiazole and pyrazole rings are essentially planar [maximum deviations = 0.006 (1) and 0.019 (1) Å, respectively] and are inclined at interplanar angles of 37.84 (4) and 46.60 (4)°, respectively, with respect to the benzene ring. In the crystal, adjacent molecules are interconnected into a three-dimensional supramolecular network via intermolecular C—HO hydrogen bonds. Weak intermolecular π–π aromatic stacking interactions [centroid–centroid distance = 3.5251 (5) Å] further stabilize the crystal packing.
organic compounds
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The title compound, C13H10BrNO2, crystallizes in a zwitterionic form. The zwitterion exists in a trans configuration about the C=N bond and is almost planar, the dihedral angle between the two benzene rings being 2.29 (9)°. An intramolecular N—HO hydrogen bond formed between the iminium NH+ and the phenolate O− atoms generates an S(6) ring motif. In the crystal, the zwitterions are linked through O—HO hydrogen bonds into chains along [101] and these chains are further connected through C—HBr interactions into a two-dimensional network perpendicular to (101). CC [3.572 (3)–3.592 (3) Å] and CBr [3.5633 (19)–3.7339 (18) Å] short contacts are observed. The crystal studied was a twin with twin law 00, 00, 001 with a domain ratio of 0.09919 (2):0.90081 (2).
organic compounds
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In the title compound, C20H22N2O3·0.25H2O, the water molecule (occupancy 0.25) is disordered across a crystallographic inversion center. The dihedral angle between the hydroxyphenyl ring and the benzimidazole ring system is 59.31 (9)°. In the crystal structure, molecules are connected by intermolecular O—HN and C—HO hydrogen bonds. The crystal structure is further stabilized by a weak C—Hπ interaction involving the imidazole ring.
organic compounds
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The asymmetric unit of the title compound, C30H46O4·0.5CHCl3, consists of one koetjapic acid [systematic name: (3R,4aR,4bS,7S,8S,10bS,12aS)-7-(2-carboxyethyl)-3,4b,7,10b,12a-pentamethyl-8-(prop-1-en-2-yl)-1,2,3,4,4a,4b,5,6,7,8,9,10,10b,11,12,12a-hexadecahydrochrysene-3-carboxylic acid] molecule and one half-molecule of chloroform solvent, which is disordered about a twofold rotation axis. The symmetry-independent component is further disordered over two sites, with occupancies of 0.30 and 0.20. The koetjapic acid contains a fused four-ring system, A/B/C/D. The A/B, B/C and C/D junctions adopt E/trans/cis configurations, respectively. The conformation of ring A is intermediate between envelope and half-chair and ring B adopts an envelope conformation whereas rings C and D adopt chair conformations. A weak intramolecular C—HO hydrogen bond is observed. The koetjapic acid molecules are linked into dimers by two pairs of intermolecular O—HO hydrogen bonds. The dimers are stacked along the c axis.
organic compounds
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In the title compound, C10H8N2O3, the oxadiazole ring is essentially planar, with a maximum deviation of 0.006 (1) Å for the two-connected N atom. The mean planes through the aldehyde unit and the methyl-substituted phenyl ring make interplanar angles of 13.60 (9) and 59.69 (4)°, respectively, with the oxadiazole ring. In the crystal structure, adjacent molecules are interconnected into a two-dimensional array parallel to (100) by intermolecular C—HO hydrogen bonds.
organic compounds
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The asymmetric unit of the title compound, C13H10F2N2O, contains one and a half N,N′-bis(4-fluorophenyl)urea molecules. One of the molecules has crystallographic twofold rotation symmetry. The benzene rings are twisted from each other by dihedral angles of 29.69 (6)° for the molecule in a general position and 89.83 (6)° for the symmetry-generated molecule. In the crystal structure, a pair of intermolecular N—HO hydrogen bonds link symmetry-related molecules into chains along the b axis, forming R21(6) ring motifs.
organic compounds
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The asymmetric unit of the title compound, C12H8N2·0.5C2H4N2S2, contains one 1,10-phenanthroline molecule and a half-molecule of dithiooxamide, which lies across a crystallographic inversion center. The 1,10-phenanthroline unit is not strictly planar, with dihedral angles between the central benzene ring and the pyridine rings of 1.42 (10) and 1.40 (10)°. In the crystal structure, two 1,10-phenanthroline molecules are linked together by one dithiooxamide via intermolecular N—HN hydrogen bonds.
organic compounds
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In the title compound, C27H20ClNO, the quinoline ring forms a dihedral angle of 62.53 (5)° with the substituent benzene ring. In the crystal, intermolecular C—HCl interactions link the molecules into chains along the b axis. Intermolecular C—HN and C—HO hydrogen bonds further consolidate the structure into a three-dimensional network. The unit cell contains four solvent-accessible voids, each with a volume of 35 Å3, but no significant electron density was found in them.
organic compounds
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The title compound, C20H17N3O2·CH4O·H2O, was synthesized by the condensation reaction of 2-benzyloxybenzaldehyde with isoniazid (isonicotinic acid hydrazide). The tricyclic compound displays a trans configuration with respect to the C=N double bond. The central benzene ring makes dihedral angles of 8.83 (7) and 70.39 (8)° with the pyridine ring and the terminal benzene ring, respectively. The dihedral angle between the pyridine ring and the terminal benzene ring is 73.11 (8)°. In the crystal structure, molecules are connected by intermolecular N—HO, O—HO, O—H(N,N) and C—HO hydrogen bonds, forming a two-dimensional network perpendicular to the a axis.
organic compounds
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In the title compound, C19H23NO6, the 1,4-dihydropyridine ring is twisted slightly from planarity, with a maximum deviation of 0.101 (1) Å, and adopts a very flattened boat conformation. The dihedral angle formed between the plane through the four C atoms of the 1,4-dihydropyridine ring and the benzene ring is 84.67 (7)°. In the crystal structure, intermolecular N—HO and C—HO hydrogen bonds link the molecules into a three-dimensional network.
organic compounds
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In the title compound, C6H10N2O, the 2,3-dihydro-1H-pyrazole ring is approximately planar, with a maximum deviation of 0.013 (1) Å. Pairs of intermolecular N—HO hydrogen bonds link neighboring molecules into dimers, generating R22(8) ring motifs. These dimers are further linked into two-dimensional arrays parallel to the bc plane by intermolecular N—HO hydrogen bonds. The crystal structure is further stabilized by C—Hπ interactions.
organic compounds
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In the title compound, C32H30N2O7, the piperidone ring adopts a chair conformation and the five-membered ring of the dihydroindenone ring system adopts an envelope conformation. Intramolecular O—HN and C—HO hydrogen bonds occur. The dihedral angle between the two hydroxy-subsituted methoxyphenyl rings is 71.12 (5)°. In the crystal structure, molecules are connected by intermolecular O—HO hydrogen bonds, forming layers parallel to (001). These layers are further connected by C—HO hydrogen bonds, forming a three-dimensional network.
organic compounds
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In the title compound, 2C14H14N+·C6H4BrO3S−·I−, two crystallographically independent cations exist in an E configuration with respect to the C=C ethenyl bond. One cation is approximately planar, whereas the other is twisted slightly, the dihedral angles between the pyridinium and phenyl rings of each cation being 0.96 (15) and 7.05 (16)°. In the crystal structure, the cations are stacked in an antiparallel manner along the a axis through weak C—Hπ interactions and π–π interactions, with centroid–centroid distances of 3.5544 (19) and 3.699 (2) Å. The 4-bromobenzenesulfonate anions and the cations are linked together by weak C—HO interactions. A short BrI contact [3.6373 (4) Å] and C—HI interactions are also observed.
organic compounds
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In the title sydnone compound, C24H18N6O3S {systematic name: 4-[3-(1-naphthyloxymethyl)-7H-1,2,4-triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-p-tolyl-4,5-dihydro-1,2,3-oxadiazol-3-ium-5-olate} an intramolecular C—HO hydrogen bond generates an S(6) ring motif. The 3,6-dihydro-1,3,4-thiadiazine ring adopts a twist-boat conformation. The essentially planar 1,2,3-oxadiazole and 1,2,4-triazole rings [maximum deviations of 0.006 (1) and 0.008 (1) Å, respectively] are inclined to one another at interplanar angle of 44.11 (4)°. The naphthalene unit forms an interplanar angle of 66.40 (4)° with the 1,2,4-triazole ring. In the crystal packing, pairs of intermolecular C—HO hydrogen bonds link adjacent molecules into dimers incorporating R22(12) ring motifs. Further stabilization is provided by weak C—Hπ interactions.
organic compounds
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The asymmetric unit of the title compound, C5H5ClN2·0.5C4H4O4, comprises a neutral 2-amino-5-chloropyridine molecule and one half of a fumaric acid molecule which lies on an inversion center. The dihedral angle between the pyridine ring and the plane formed by the fumaric acid molecule is 3.22 (8)°. The 2-amino-5-chloropyridine molecule is planar, with a maximum deviation of 0.004 (1) Å for the pyridine N atom. In the crystal, the 2-amino-5-chloropyridine molecules interact with the carboxyl groups of fumaric acid molecules through N—HO and O—HN hydrogen bonds, forming centrosymmetric R22(8) ring motifs and another N—HO hydrogen bond links these motifs into a two-dimensional network parallel to (100).
organic compounds
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In the crystal structure of the title salt, C5H6ClN2+·C7H5O3−, the protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxylate O atoms via a pair of N—HO hydrogen bonds, forming R22(8) ring motifs. These motifs are centrosymmetrically paired via N—HO hydrogen bonds, forming a complementary donor–donor–acceptor–acceptor (DDAA) array. A typical intramolecular O—HO hydrogen bond is also observed in the salicylate anion. The crystal structure is further stabilized by weak C—Hπ interactions.
organic compounds
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The asymmetric unit of the title compound, C6H9N2+·C6H4NO2−·0.63H2O, contains two crystallographically independent 2-amino-5-methylpyridinium cations, a pair of picolinate anions and two water molecules, one with an occupancy of 0.25. Both the 2-amino-5-methylpyridine molecules are protonated at the pyridine N atoms. In the crystal structure, the cations, anions and water molecules are linked via N—HO, N—HN and O—HO hydrogen bonds, as well as by C—HO contacts, forming a chain along the b axis. In addition, weak π–π interactions are observed between pyridinium rings, with centroid–centroid distances of 3.5306 (13) Å.
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In the title compound, C32H26Cl2N2O3, the piperidone ring adopts a chair conformation and the proline and pyrrolidine rings adopt envelope conformations. The indane ring system is essentially planar with an r.m.s. deviation of 0.011 Å for the non-H atoms. The dihedral angle between the two chloro-substituted benzene rings is 63.69 (10)°. Intramolecular C—HO and N—HO hydrogen bonds may influence the molecular conformation. In the crystal structure, molecules are connected into layers by weak intermolecular C—HO hydrogen bonds.
organic compounds
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In the title compound, C19H12FN3O2S, the chromene ring system and the thiazole ring are approximately planar [maximum deviations of 0.023 (3) Å and 0.004 (2) Å, respectively]. The chromene ring system is inclined at angles of 4.78 (10) and 26.51 (10)° with respect to the thiazole and benzene rings, respectively, while the thiazole ring makes a dihedral angle of 23.07 (12)° with the benzene ring. The molecular structure is stabilized by an intramolecular C—HO hydrogen bond, which generates an S(6) ring motif. The crystal packing is consolidated by intermolecular N—HO hydrogen bonds, which link the molecules into chains parallel to [100], and by C—Hπ and π–π [centroid–centroid distance = 3.4954 (15) Å] stacking interactions.
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In the title compound, C18H21NO3, the oxazolidine ring adopts an envelope conformation with the N atom at the flap position. The two benzene rings make dihedral angles of 74.27 (14) and 73.26 (15)° with the mean plane through the oxazolidine ring. In the crystal structure, O—HO and C—HO hydrogen bonds connect adjacent molecules into chains along [010] incorporating R22(8) loops and further stabilization is provided by weak intermolecular C—Hπ interactions.
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In the title molecular salt, C6H9N2+·C3H3O4−, the cation is essentially planar, with a maximum deviation of 0.010 (3) Å. In the anion, an intramolecular O—HO hydrogen bond generates an S(6) ring and results in a folded conformation. In the crystal, the protonated NH group and the 2-amino group of the cation are hydrogen bonded to the carboxylate O atoms of the anion via a pair of N—HO hydrogen bonds, forming an R22(8) ring motif. Weak intermolecular C—HO interactions help to further stabilize the crystal structure.
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In the title compound, C14H18N2O3S, the 1H-pyrazole ring is approximately planar, with a maximum deviation of 0.005 (1) Å. The dihedral angle formed between the 1H-pyrazole and phenyl rings is 79.09 (5)°. Pairs of intermolecular N—HO and OHN hydrogen bonds form dimers between neighboring molecules, generating R22(10) ring motifs. These dimers are further linked by intermolecular N—HO and O—HN hydrogen bonds into two-dimensional arrays parallel to the ac plane. The crystal structure is also stabilized by C—Hπ interactions.
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The asymmetric unit of the title Schiff base compound, C12H15N3O, contains two crystallographically independent molecules, with both existing in an E configuration with respect to the C=N double bonds. In the crystal structure, intermolecular N—HN and C—HO hydrogen bonds link the molecules into a three-dimensional network.
organic compounds
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The title compound, C12H10BrN3O2S, exists in an E configuration with respect to the C=N bond. The approximately planar 2H-chromene ring system [maximum deviation = 0.059 (1) Å] is inclined at a dihedral angle of 17.50 (5)° with respect to the mean plane through the thiosemicarbazide unit and an intramolecular N—HN hydrogen bond generates an S(5) ring. In the crystal structure, adjacent molecules are linked by N—HS hydrogen bonds, forming [010] chains built up from R22(8) loops, such that each S atom accepts two such bonds. These chains are further interconnected into sheets parallel to the ab plane via short BrO interactions [3.0732 (13) Å] and a π–π aromatic stacking interaction [3.7870 (8) Å] is also observed.
organic compounds
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The title isoniazid derivative, C16H17N3O, exists in an E configuration with respect to the Schiff base C=N bond. The pyridine ring is essentially planar [maximum deviation = 0.009 (3) Å]. The mean plane through the hydrazide unit forms dihedral angles of 38.38 (16) and 39.42 (16)°, respectively, with the pyridine and benzene rings. In the crystal structure, symmetry-related molecules are linked via intermolecular N—HO hydrogen bonds into chains along [100]. The crystal structure is further stabilized by weak intermolecular C—Hπ interactions.
organic compounds
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In the title compound, C15H8N2O, the fused ring system is approximately planar, with a maximum deviation of 0.039 (1) Å. In the crystal, weak intermolecular C—HO interactions help to establish the packing.
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In the title compound, C16H13N3OS, the thiomorpholine ring exists in a screw boat conformation. The angle between the benzimidazole ring system and the benzene ring fused to the thiazine ring is 67.22 (6)°. In the crystal, molecules form infinite chains along the a axis via intermolecular N—HN interactions. C—Hπ interactions also contribute to the stability of the crystal structure.
organic compounds
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The title salt, C5H6ClN2+·C3H3O4−, contains two cations and two anions in the asymmetric unit. Both 2-amino-5-chloropyridinium ions are protonated at their pyridine N atoms and both hydrogen malonate ions feature an intramolecular O—HO hydrogen bond, which generates an S(6) ring motif and results in a folded conformation. In the crystal structure, the cations and anions are linked via N—HO, O—HO and C—HO hydrogen bonds, forming chains propagating in [010], which are cross-linked by further C—HO interactions.
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In the title compound, C19H13N3O3S·0.5H2O, both organic molecules (A and B) exist in E configurations with respect to the acyclic C=N bond and have similar overall conformations. In molecule A, the essentially planar thiazole ring [maximum deviation = 0.010 (2) Å] is inclined at interplanar angles of 11.44 (10) and 32.50 (12)°, with the 2H-chromene ring system and the benzene ring, respectively. The equivalent values for molecule B are 0.002 (2) Å, 7.71 (9) and 12.51 (12)°. In the crystal structure, neighbouring molecules are interconnected into infinite layers lying parallel to (010) by O—HO, O—HN, N—HO and C—HO hydrogen bonds. Further stabilization of the crystal structure is provided by weak intermolecular C—Hπ and π–π [centroid–centroid distance = 3.6380 (19) Å] interactions.