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In the title compound, C19H15N3O, the central pyrazole ring makes dihedral angles of 35.52 (12) and 62.21 (11)° with the attached phenyl and methyl-substituted phenyl rings, respectively. The corresponding angle between the phenyl and methyl-substituted phenyl rings is 62.90 (11)°. In the crystal, molecules are connected by weak C—HO hydrogen bonds, forming supramolecular chains propagating along the a-axis direction.
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In the title molecule, C12H12N4S, the thiophene ring is disordered over two orientations with a refined site-occupancy ratio of 0.777 (4):0.223 (4). The pyrazolopyridine ring system is essentially planar with an r.m.s. deviation of 0.0069 (3) Å and makes dihedral angles of 82.8 (2) and 72.6 (5)°, respectively, with the major and minor components of the thiophene ring. In the crystal, molecules are linked into a chain along the a axis by a pair of N—HN(pyrazole) hydrogen bonds and a pair of N—HN(pyridine) hydrogen bonds, both having a centrosymmetric R22(8) graph-set motif. A C—Hπ interaction is also present.
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In the title compound, C12H14N2O, the imidazole ring forms a dihedral angle of 66.73 (5)° with the phenyl ring. In the crystal, molecules are linked via O—HN and C—HO hydrogen bonds into sheets lying parallel to (100). The crystal structure is further consolidated by C—Hπ interactions.
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The asymmetric unit of the title compound, C18H19ClN4O2, contains two molecules, in which the dihedral angles between the benzene rings are 43.60 (12) and 58.65 (13)°. The hydrazine N atoms are twisted slightly out of the planes of the tolyl and methoxybenzene rings: the C—C—N—N and N—N—C—C torsion angles are 171.1 (2) and −174.4 (2)°, respectively, for one molecule and −177.4 (2) and −170.6 (2)°, respectively, for the other. In the crystal, molecules are linked by N—HO and C—HO hydrogen bonds into chains propagating along the b-axis direction.
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In the title compound, C16H17N3O·H2O, the isonicotinohydrazide molecule adopts an E conformation about the central C=N double bond. The dihedral angle between the pyridine and the benzene rings is 54.56 (15)°. In the crystal, molecules are connected via N—HO, O—HN and O—HO hydrogen bonds, forming a three-dimensional network.
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In the title compound, C15H14O3S, the benzene and phenyl rings make a dihedral angle of 33.56 (16)°. In the crystal, molecules are linked by C—HO hydrogen bonds into a layer parallel to the ab plane.
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The title compound, C10H8ClNO, is almost planar (r.m.s. deviation for the 13 non-H atoms = 0.023 Å). In the crystal, inversion dimers linked by pairs of N—HO hydrogen bonds generate R22(8) rings. Weak aromatic π–π stacking interactions [centroid–centroid distance = 3.7622 (12) Å] also occur.
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The title compound, C18H13N3O, has a butterfly-like structure, in which the pyrazole ring forms dihedral angles of 59.31 (8) and 57.24 (8)° with the two phenyl rings. The dihedral angle between the two phenyl rings is 64.03 (8)°. The pyrazole ring and the C—C=O plane of the acetyl group are twisted slightly, making a dihedral angle of 7.95 (18)°. In the crystal, molecules are linked through weak C—HN and C—HO interactions into a helical chain along the a-axis direction.
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The asymmetric unit of the title compound, C25H29N3O, comprises two crystallographically independent molecules. The dihedral angles between the benzene rings in the two molecules are 59.7 (2) and 61.27 (18)°. The cyclohexene rings adopt sofa and half-chair conformations. In the crystal, molecules are connected via N—HO and weak C—HO hydrogen bonds, forming chains along the a axis. In each molecule, there is an intramolecular N—HO hydrogen bond.
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In the title compound, C17H16N2OS, the central thiazolidin-4-one ring forms dihedral angles of 66.49 (9) and 79.45 (6)° with the two methyl-substituted benzene rings. In the crystal, molecules are stacked in columns along the b axis through C—Hπ interactions. The H atoms of one of the methyl groups are disordered over two orientations with equal site occupancies.
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In the title compound, C16H21N3O, the molecule adopts an E conformation about the central C=N double bond. The 2-methylpent-2-ene group is disordered over two sets of sites, with a refined occupancy ratio of 0.785 (8):0.215 (8). The dihedral angle between the essentially planar [the r.m.s. value for the major component is 0.021 (7) and its maximum deviation is 0.025 (4) Å; the r.m.s. value for the minor component is 0.03 (4) and its maximum deviation is 0.05 (3) Å] major and minor components of the 2-methylbut-2-ene group is 35.9 (13)°. In the crystal, C—HO and N—HO hydrogen bonds link the molecules, with the same O atom acting as the acceptor. This results in C11(4) and C11(5) [001] chains.
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In the title pyrazole derivative, C19H15N3O, the central pyrazole ring makes dihedral angles of 42.71 (9) and 61.34 (9)°, respectively, with the phenyl and p-tolyl rings. The dihedral angle between the phenyl and p-tolyl rings is 58.22 (9)°. The 3-acetyl-1H-pyrazole-4-carbonitrile unit is essentially planar, with an r.m.s. deviation of 0.0295 (1) Å for the ten non-H atoms.
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In the asymmetric unit of the title benzofuran derivative, C10H10N2O2, there are three crystallograpically independent molecules, which are slightly twisted; the dihedral angle between the benzofuran ring system and the plane of the carbohydrazide unit is 8.64 (11)° in one molecule, whereas the dihedral angles are 9.58 (11) and 6.89 (10)° in the other two molecules. In the crystal, the three independent molecules are linked to each other through N—HN hydrogen bonds, forming a trimer. The trimers are further linked by weak N—HO and C—HO hydrogen bonds into a three-dimensional network. π–π interactions with centroid–centroid distances in the range 3.4928 (11)–3.8561 (10) Å are also observed.
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In the title acrylonitrile derivative, C17H14N2OS, the central aminoacrylaldehyde O=C—C=C—NH unit, wherein an intramolecular N—HO hydrogen bond generates an S(6) ring motif, is approximately planar, with an r.m.s. deviation of 0.0234 (2) Å for the five non-H atoms. This plane makes dihedral angles of 41.04 (9) and 84.86 (10)° with the two phenyl rings. The dihedral angle between the two phenyl rings is 54.82 (10)°. An intramolecular C—HN hydrogen bond is also present. In the crystal, weak C—Hπ and π–π interactions, with a centroid–centroid distance of 3.8526 (14) Å, are observed.
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The molecule of the title compound, C16H9ClN2OS, is approximately planar, the dihedral angle between the thiazolo[3,2-a]benzimidazole ring system and the 4-chlorophenyl ring being 2.10 (5)°. An intramolecular C—HS interaction generates an S(6) ring motif. In the crystal, molecules are stacked into columns along the b axis by π–π interactions with centroid–centroid distances of 3.6495 (7)–3.9546 (8) Å.
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In the title compound, C14H12BrClN4OS, the thienyl ring is disordered over two orientations with a site-occupancy ratio of 0.853 (2):0.147 (2). The molecule is roughly planar, with the dihedral angles between the thienyl and benzene rings being 6.24 (16) and 9.7 (11)° for the major and minor components, respectively. The central fragment is almost planar [r.m.s. deviation = 0.0275 (2) Å for the ten non-H atoms]. The mean plane through this middle unit makes a dihedral angle of 2.71 (7)° with the benzene ring, whereas these values are 4.46 (15) and 7.7 (11)° for the major and minor components of the thienyl ring, respectively. In the crystal, molecules are linked into dimers by pairs of N—HO hydrogen bonds, forming R22(8) ring motifs. These dimers are arranged into sheets parallel to the ac plane.
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In the asymmetric unit of the title compound, C16H12BrN7S, there are two crystallographically independent molecules with similar conformations. Both molecules are slightly twisted; the central 1,2,4-triazolo[3,4-b]-1,3,4-thiadiazine ring system makes dihedral angles of 9.65 (15) and 13.29 (15)° with the pyridine and benzene rings, respectively, in one molecule, whereas the corresponding values in the other molecule are 9.30 (15) and 4.84 (15)°. A weak intramolecular C—HN interaction with an S(6) ring motif is observed in each molecule. In the crystal, the independent molecules are each linked through N—HN hydrogen bonds and weak C—HN interactions into ribbons along the c axis. The ribbons are further linked together by weak C—HN, C—Hπ and π–π [centroid–centroid distances = 3.572 (2)–3.884 (2) Å] interactions.
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In the title compound, C14H11FO3S, the unit comprising the ethanone and 4-fluorophenyl groups is essentially planar, with an r.m.s. deviation of 0.0084 (2) Å for the ten non-H atoms, and it makes a dihedral angle of 37.31 (10)° with the phenyl ring. In the crystal, molecules are linked by pairs of weak C—HO hydrogen bonds into inversion dimers with R22(16) graph-set motifs. The dimers are stacked along the b axis through further C—HO hydrogen bonds.
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In the title compound, C16H16N2O2, the N′-acetylacetohydrazide group is approximately planar (r.m.s. deviation = 0.018 Å for the eight non-H atoms) and makes dihedral angles of 81.92 (6) and 65.19 (6)° with the terminal phenyl rings. The phenyl rings form a dihedral angle of 62.60 (7)°. In the crystal, molecules are linked into sheets lying parallel to (001) by N—HO and C—HO hydrogen bonds. One O atom accepts one N—HO and one C—HO hydrogen bond and the other O atom accepts one N—HO and two C—HO hydrogen bonds. The N—HO hydrogen bonds lead to R22(8) loops and the C—HO hydrogen bonds generate R21(6) loops.
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In the title compound, C11H9BrN4S, the 1,2,4-triazole ring is essentially planar (r.m.s. deviation = 0.020 Å) and makes a dihedral angle of 29.1 (5)° with the bromobenzene ring. The 3,6-dihydro-1,3,4-thiadiazine ring adopts a twist-boat conformation. In the crystal, molecules are linked by C—HN interactions into sheets lying parallel to the (010) plane. The same N atom accepts two such hydrogen bonds.
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The title compound, C10H7BrO2, is approximately planar (r.m.s. deviation = 0.057 Å for the 13 non-H atoms). In the crystal, molecules are linked via C—HO hydrogen bonds into C(5) chains propagating in [100].
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In the title compound, C16H14N2O4, the dihedral angle between the aromatic rings is 12.45 (6)°. The central C(=O)—N—N=C bridge is roughly planar (r.m.s. deviation = 0.0346 Å) and makes dihedral angles of 13.01 (7) and 0.56 (7)° with the attached phenyl and benzene rings, respectively. The acetic acid unit (r.m.s. deviation = 0.0066 Å) is twisted from its attached benzene ring [dihedral angle = 19.48 (6)°]. In the crystal, molecules are linked by O—H(O,N), N—HO and C—HO hydrogen bonds into sheets lying parallel to the bc plane. A weak aromatic π–π stacking interaction is also observed [centroid–centroid distance = 3.7330 (7) Å].
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The title compound, C15H12N2OS, adopts a twisted V-shape, with the S atom as the pivot. The benzimidazole ring system [maximum deviation = 0.015 (1) Å] makes a dihedral angle of 78.56 (7)° with the phenyl ring. The O atom of the ketone group is close to coplanar with its adjacent ring [O—C—C—C torsion angle = 11.0 (2)°]. In the crystal, molecules are linked by N—HN hydrogen bonds into an infinite chain along [001]. The crystal packing also features a C—Hπ interaction.
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The title compound, C9H9ClN2O, is close to planar (r.m.s. deviation for the non-H atoms = 0.0446 Å); it exists in a cis conformation with respect to the C=N double bond. In the crystal, the ketone O atom accepts both N—HO and C—HO hydrogen bonds, which leads to [010] infinite chains incorporating R21(6) loops. The crystal structure also features a C—Hπ interaction.
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The molecule of the title compound, C15H15NO3S, has a twisted U-shaped conformation: the twist occurs at the central C—S(=O)2—C—C—C unit and the benzene ring makes a dihedral angle of 28.74 (7)° with the phenyl ring. The S—C—C=N torsion angle is −88.95 (13)°. In the crystal, inversion dimers linked by pairs of O—HN hydrogen bonds generate R22(6) loops, and C—HO hydrogen bonds connect the dimers into a three-dimensional network.
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In the title compound, C28H21ClN4O4, the benzofuran ring systems make dihedral angles of 7.43 (8) and 30.92 (9)° with the chloro-substituted benzene ring. The dihedral angle between the two benzofuran ring systems is 27.41 (7)°. The two benzofuran rings are connected to the chloro-substituted benzene ring through C—N—N=C and C—N—N=C—C bridges which are nearly planar [maximum deviations = 0.003 (1) and 0.037 (1) Å]. An intramolecular N—HN hydrogen bond generates an S(6) ring motif. In the crystal, molecules are linked by N—H(O,N) and C—HO hydrogen bonds into a tape along the c axis and these tapes are further connected by another weak C—HO hydrogen bond into a sheet parallel to the bc plane. π–π interactions [centroid-to-centroid distances = 3.4845 (12)–3.6250 (13) Å] are also observed.
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In the title molecular salt, C16H13N2OS+·HSO4−, the thiazolo[3,2-a]benzimidazolium ring system is roughly planar [maximum deviation = 0.046 (3) Å] and makes a dihedral angle of 58.22 (11)° with the benzene ring. The methoxy group is almost coplanar with its attached benzene ring [Cmethyl—O—C—C = −1.6 (5)°]. In the crystal, the cation is linked to the anion by a bifurcated N—H(O,O) hydrogen bond, generating an R12(4) ring motif. The ion pairs are then connected by a C—HO hydrogen bond into inversion dimers and these dimers are further linked by O—HO hydrogen bonds into an infinite tape along [100]. A π–π stacking interaction [centroid-to-centroid distance = 3.5738 (18) Å] and a short intermolecular contact [SO = 2.830 (3) Å] are also observed.
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In the title compound, C20H19N3OS, the central benzene ring makes dihedral angles of 45.36 (9) and 55.33 (9)° with the thiophene ring and the dimethyl-substituted benzene ring, respectively. The dihedral angle between the thiophene ring and dimethyl-substituted benzene ring is 83.60 (9)°. The thiophene ring and the benzene ring are twisted from the mean plane of the C(=O)—N—N=C bridge [maximum deviation = 0.0860 (13) Å], with dihedral angles of 23.86 (9) and 24.77 (8)°, respectively. An intramolecular N—HO hydrogen bond generates an S(6) ring. In the crystal, molecules are linked by N—HO and C—HO hydrogen bonds to the same acceptor atom, forming sheets lying parallel to the bc plane. The crystal packing also features C—Hπ interactions.
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In the title compound, C15H17N3O, the dihedral angle between the benzene rings is 58.05 (9)°. The non-H atoms of the hydrazide group lie in a common plane (r.m.s. deviation = 0.0006 Å) and are close to coplanar with their attached benzene ring [dihedral angle = 8.02 (9)°]. An intramolecular N—HO hydrogen bond generates an S(6) ring motif in the molecule, and a short intramolecular contact (HH = 1.88 Å) is also observed. In the crystal, molecules are linked by pairs of N—HN hydrogen bonds into inversion dimers. The crystal packing also features C—Hπ interactions.
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In the title compound, C25H14ClN3OS2, the central thiophene ring [maximum deviation = 0.011 (1) Å] makes dihedral angles of 55.72 (5), 13.36 (5) and 46.77 (4)° with the adjacent chloro-substituted benzene ring, the benzene ring and the 1,3-benzothiazole ring system [maximum deviation = 0.012 (1) Å], respectively. An intramolecular C—HS(thienyl) hydrogen bond generates an S(6) ring motif in the molecule. In the crystal, molecules are linked by pairs of N—HN hydrogen bonds into inversion dimers and the dimers are further connected by C—HO hydrogen bonds into tapes running along [100]. Aromatic π–π stacking interactions are also observed [centroid-to-centroid distances = 3.6116 (6) and 3.7081 (6) Å].
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In the title compound, C19H15N4+·Br−·C2H5OH, the tetrazole ring makes dihedral angles of 57.44 (9), 50.92 (9) and 4.65 (8)° with the attached phenyl rings. In the crystal, the cation and the anion are linked to each other by intermolecular C—HBr hydrogen bonds into an infinite chain along the b axis. The anion and the ethanol solvent molecule are linked by an O—HBr hydrogen bond. The crystal studied was an inversion twin with a refined component ratio of 0.632 (5):0.368 (5).
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In the title salt, C19H15N4+·C24H20B−, the tetraphenylborate anion is in a tetrahedral geometry around the B atom [C—B—C angles of 107.10 (9)–111.79 (9)°]. In the cation, the tetrazole ring makes dihedral angles of 3.04 (7), 51.75 (7) and 51.13 (7)° with the attached phenyl rings. In the crystal, C—Hπ interactions link the cations and anions into ion pairs.
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The asymmetric unit of the title molecular salt, C19H15N4+·I−, contains four 2,3,5-triphenyl-2H-tetrazol-3-ium cations and five iodide anions, with two of the latter lying on crystallographic inversion centres. In each cation, the tetrazole ring is essentially planar (r.m.s. deviations = 0.004–0.007 Å). The dihedral angles between the tetrazole ring and its three attached benzene rings in the four independent cations are: 12.9 (4), 67.0 (4), 48.1 (4); 20.8 (4), 51.1 (4), 62.3 (4); 11.4 (4), 52.3 (4), 47.3 (4) and 6.0 (4), 85.7 (4), 43.5 (4)°. A C—HI hydrogen bond and C—Hπ interactions are observed in the crystal.
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The molecule of the title compound, C16H10N2OS, is approximately planar, the dihedral angle between the 1,3-benzothiazolo[3,2-a]imidazol-3(2H)-one and the benzylidene moieties being 4.10 (8)°. A weak intramolecular C—HS interaction generates an S(6) ring. No intermolecular hydrogen bonds are observed in the crystal structure.
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The asymmetric unit of the title compound, C23H18N2O3S, contains two molecules with comparable geometries. In one molecule, the pyrazole ring forms dihedral angles of 61.65 (11), 47.88 (11) and 63.20 (14)° with the three benzene rings. The corresponding values for the other molecule are 77.19 (11), 43.55 (11) and 63.56 (15)°. In the crystal, both molecules are linked into inversion dimers by pairs of C—HS hydrogen bonds, generating R22(14) loops in each case.
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In the title compound, C8H12N2O, the piperidine ring exhibits a chair conformation and its least-squares plane (all atoms) makes a dihedral angle of 32.88 (12)° with the propanenitrile unit (r.m.s. deviation = 0.001 Å). In the crystal, molecules are linked by C—HO hydrogen bonds, forming chains along [001].
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In the title compound, C24H18N2O3S, the benzofuran ring system (r.m.s. deviation = 0.010 Å) forms dihedral angles of 83.13 (17) and 8.92 (14)° with the benzene and thiazole rings, respectively. The dihedral angle between the benzene and thiazole rings is 84.51 (19)°. The molecular structure features an intramolecular C—HO hydrogen bond, which closes an S(6) ring. There are no intermolecular hydrogen bonds observed in this structure.