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The quinoline ring system of the title salt, C11H12NO+·HSO4−, is essentially planar, with a maximum deviation of 0.054 (2) Å for all non H atoms. In the crystal, the cations and anions are linked via N—HO, O—HO and weak C—HO hydrogen bonds, and are stacked respectively in columns along the a axis. π–π stacking interactions, with centroid–centroid distances of 3.5473 (12) and 3.6926 (12) Å, are also observed. The crystal studied was an inversion twin with refined components of 0.43 (7):0.57 (7).
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In the title hydrated salt, C11H12NO+·Cl−·2H2O, the quinoline ring system is essentially planar, with a maximum deviation of 0.005 (1) Å for all non-H atoms. In the crystal, the three components are linked by O—HO, N—HO, O—HCl and weak C—HO hydrogen bonds, forming a layer structure parallel to the ac plane. The crystal structure is further stabilized by π–π stacking interactions, with centroid–centroid distances of 3.5213 (6) and 3.7176 (6) Å.
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In the title molecular salt, C5H8N3+·C3H3O4−, the cation is essentially planar, with a maximum deviation of 0.005 (1) Å for all non-H atoms. In the anion, an intramolecular O—HO hydrogen bond generates an S(6) ring. In the crystal, the cations and anions are connected via N—HO hydrogen bonds and a weak C—HO interaction, forming layers parallel to the ab plane.
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The 4-methylbenzoate anion of the title salt, C6H9N2+·C8H7O2−, is nearly planar, with a dihedral angle of 6.26 (10)° between the benzene ring and the carboxylate group. In the crystal, the protonated N atom 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 with an R22(8) ring motif, forming an approximately planar ion pair with a dihedral angle of 9.63 (4)° between the pyridinium and benzene rings. The ion pairs are further connected via N—HO and weak C—HO hydrogen bonds, forming a two-dimensional network parallel to the bc plane.
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In the 5-chlorosalicylate anion of the title salt, C6H9N2+·C7H4ClO3−, an intramolecular O—HO hydrogen bond with an S(6) graph-set motif is observed and the dihedral angle between the benzene ring and the –CO2 group is 1.6 (6)°. In the crystal, 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 an R22(8) ring motif. The crystal structure also features N—HO and weak C—HO interactions, resulting in a layer parallel to (10-1).
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The 4-chlorobenzoate anion of the title salt, C6H9N2+·C7H4ClO2−, is nearly planar with a dihedral angle of 5.14 (16)° between the benzene ring and the carboxylate group. In the crystal, the protonated N atom 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 with an R22(8) ring motif. The ion pairs are further connected via N—HO and weak C—HO hydrogen bonds, forming a two-dimensional network parallel to the bc plane. The crystal structure also features a π–π stacking interaction between the pyridinium and benzene rings with a centroid–centroid distance of 3.7948 (9) Å.
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In the title compound, C24H25N3O5, the ethoxy group is disordered over two orientations in a 0.853 (14):0.147 (14) ratio. The benzimadazole ring system (r.m.s. deviation = 0.016 Å) makes a dihedral angle of 35.47 (7)° with the attached benzene ring. The pyrrolidine ring adopts an envelope conformation with a methylene C atom as the flap. In the crystal, inversion dimers linked by pairs of O—HN hydrogen bonds generate R22(16) loops. C—HO interactions link the dimers into a three-dimensional network.
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In the title salt, C6H9N2+·C7H4ClO2−, the 3-chlorobenzoate anion shows a whole-molecule disorder over two positions with a refined occupancy ratio of 0.505 (4):0.495 (4). In the crystal, the cations and anions are linked via N—HO hydrogen bonds, forming a centrosymmetric 2 + 2 aggregate with R22(8) and R42(8) ring motifs. The crystal structure also features a π–π stacking interaction between the pyridinium rings with a centroid–centroid distance of 3.8339 (9) Å.
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The asymmetric unit of the title compound, 2C10H11N2+·2C3H3O4−·C3H4O4, consists of one 5-amino-6-methylquinolin-1-ium cation, one hydrogen malonate (2-carboxyacetate) anion and one-half molecule of malonic acid which lies on a twofold rotation axis. The quinoline ring system is essentially planar, with a maximum deviation of 0.062 (2) Å for all non-H atoms. In the anion, an intramolecular O—HO hydrogen bond generates an S(6) ring. In the crystal, the components are linked via N—HO and O—HO hydrogen bonds into layers parallel to the ac plane. The crystal structure also features weak C—HO hydrogen bonds and a π–π stacking interaction with a centroid–centroid distance of 3.8189 (10) Å.
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In the 5-chlorosalicylate anion of the title salt, C5H6BrN2+·C7H4ClO3−, an intramolecular O—HO hydrogen bond with an S(6) graph-set motif is formed, so that the anion is essentially planar with a dihedral angle of 1.3 (5)° between the benzene ring and the carboxylate group. In the crystal, 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 an R22(8) ring motif. The crystal structure also features N—HO and weak C—HO interactions, resulting in a layer parallel to the (10-1) plane.
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The asymmetric unit of the title salt, C10H11N2+·C4H5O4−, consists of two independent 5-amino-6-methylquinolin-1-ium cations and two 3-carboxypropanoate anions. Both cations are protonated at the pyridine N atoms and are essentially planar, with maximum deviations of 0.026 (3) and 0.016 (2) Å. In the crystal, the cations and anions are linked via N—HO and O—HO hydrogen bonds, forming a layer parallel to the ab plane. In the layer, weak C—HO hydrogen bonds and π–π stacking interactions, with centroid-to-centroid distances of 3.7283 (15) and 3.8467 (15) Å, are observed. The crystal structure also features weak C—HO hydrogen bonds between the layers.
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The molecular structure of the title compound, C12H19NO5, may be visualized as made up of two nearly perpendicular planes [dihedral angle = 87.39 (12)°] and its crystal structure is a good example of C—HO interactions assuming significance in optimizing supramolecular aggregation in crystals in a molecule which is severely imbalanced in terms of donors to acceptor atoms. The pyrrolidine ring adopts a (3T2) twist conformation with puckering parameters Q = 0.2630 (4) Å and φ = 59 (9)°. The crystal structure features R24(10) and R34(26) ring motifs formed by four weak C—HO interactions, leading to supramolecular sheets lying parallel to the bc plane.
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In the title compound, C19H18N2O3, the pyrazoline ring is close to being planar (r.m.s. deviation = 0.035 Å) and subtends dihedral angles of 2.11 (8) and 82.63 (8)° with the p-tolyl and benzene rings, respectively. In the crystal, C—HO and C—HN hydrogen bonds link the molecules, forming a three-dimensional network. A weak C—Hπ interaction involving the benzene ring is also observed.
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The asymmetric unit of the title compound, C11H11N5O2S·0.5C4H8O2, contains one 3-(p-tolyl)sydnone 4-thiosemicarbazone molecule and a half molecule of 1,4-dioxane, which lies abount an inversion centre. The sydnone ring is almost planar, with a maximum deviation of 0.002 (1) Å, and forms a dihedral angle of 46.31 (5)° with the benzene ring. In the crystal, the two components are linked into a tape along [01-1] by N—HO and N—HS hydrogen bonds. The crystal structure is further stabilized by C—HO and C—Hπ interactions, forming a three-dimensional network.
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The asymmetric unit of the title compound, C29H24FNO5·0.5CH3OH, contains two independent molecules and a one methanol solvent molecule. The methanol molecule is O—HO hydrogen bonded to one of the independent molecules. The pyrrolidine rings in both molecules adopt half-chair conformations, while the cyclopentane rings within the indane groups are in flattened envelope conformations, with the spiro C atoms forming the flaps. The benzene rings of the indane ring systems form a dihedral angle of 35.06 (7)° in one independent molecule and 31.16 (8)° in the other. The fluoro-substituted benzene ring forms dihedral angles of 65.35 (6) and 85.87 (7)° with the indane group benzene rings in one molecule, and 72.78 (8) and 77.27 (8)° in the other. In each molecule, a weak intramolecular C—HO hydrogen bond forms an S(6) ring motif. In the crystal, weak C—HO, C—HN and C—HF hydrogen bonds link the molecules into a three-dimensional network.
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In the title compound, C24H23N3O2, the benzimidazole ring system makes dihedral angles of 7.28 (5) and 67.17 (5)°, respectively, with the planes of the benzene and phenyl rings, which in turn make a dihedral angle of 69.77 (6)°. In the crystal, molecules are connected by C—HN and C—HO interactions, forming a layer parallel to the bc plane. A π–π interaction, with a centroid–centroid distance of 3.656 (1) Å, is observed in the layer.
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In the title compound, C25H26N2OS, the diethyl-substituted benzene ring forms dihedral angles of 67.38 (9) and 55.32 (9)° with the terminal benzene rings. The molecule adopts a trans–cis conformation with respect to the orientations of the diphenylmethane and 1,3-diethylbenzene groups with respect to the S atom across the C—N bonds. This conformation is stabilized by an intramolecular N—HO hydrogen bond, which generates an S(6) ring. In the crystal, pairs of N—HS hydrogen bonds link the molecules into inversion dimers, forming R22(6) loops. The dimer linkage is reinforced by a pair of C—HS hydrogen bonds, which generate R22(8) loops. Weak C—Hπ and π–π [centroid–centroid seperation = 3.8821 (10) Å] interactions also occur in the crystal structure.
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The benzoic acid molecule of the title adduct, C10H11N5·C7H6O2, is approximately planar, with a dihedral angle of 7.2 (3)° between the carboxylic acid group and the benzene ring. In the triazine molecule, the plane of the triazine ring makes a dihedral angle of 28.85 (9)° with that of the adjacent benzene ring. In the crystal, the two components are linked by N—HO and O—HN hydrogen bonds with an R22(8) motif, thus generating a 1 + 1 unit of triazine and benzoic acid molecules. The acid–base units are further connected by N—HN hydrogen bonds with R22(8) motifs, forming a supramolecular ribbon along [101]. The crystal structure also features weak π–π [centroid–centroid distances = 3.7638 (12) and 3.6008 (12) Å] and C—Hπ interactions.
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The 4-methylbenzoic acid molecule of the title adduct, C10H11N5·C8H8O2, is approximately planar with a dihedral angle of 6.3 (2)° between the carboxylic acid group and the benzene ring. In the triazine molecule, the plane of the triazine ring makes a dihedral angle of 29.2 (2)° with that of the adjacent benzene ring. In the crystal, the acid and base molecules are linked via N—HO and O—HN hydrogen bonds with an R22(8) motif, and the acid–base pairs are further connected via N—HN hydrogen bonds with R22(8) motifs, forming a supramolecular ribbon along [101]. Between the tapes, a weak C—Hπ interaction is observed.
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In the title compound, C28H27FN4O3·H2O, the benzimidazole ring system is essentially planar with a maximum deviation of 0.028 (1) Å. It makes dihedral angles of 47.59 (5) and 60.31 (5)°, respectively, with the pyridine and benzene rings, which make a dihedral angle of 22.58 (6)° with each other. The pyrrolidine ring shows an envelope conformation with one of the methylene C atoms as the flap. In the crystal, the components are connected into a tape along the b-axis direction through O—HO and O—HN hydrogen bonds and a π–π interaction between the pyridine and benzene rings [centroid–centroid distance of 3.685 (8) Å]. The tapes are further linked into layers parallel to the ab plane by C—HO and C—HF interactions.
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In the title molecule, C23H22N2OS, the diphenylacetyl and ethylbenzene groups adopt a trans–cis conformation, respectively, with respect to the S atom across the (S=)C—N bonds. This conformation is stabilized by an intramolecular N—HO hydrogen bond and a weak C—HS hydrogen bond. The ethyl-substituted benzene ring forms dihedral angles of 87.53 (15) and 73.94 (15)° with the phenyl rings. In the crystal, N—HO hydrogen bonds link molecules into chains along [100]. A weak C—Hπ interaction is also observed.
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In the 3-hydroxypicolinate anion of the title salt, C6H9N2+·C6H4NO3−, an intramolecular O—HO hydrogen bond with an S(6) graph-set motif is formed, so that the anion is essentially planar, with a dihedral angle of 9.55 (9)° between the pyridine ring and the carboxylate group. In the crystal, the cations and anions are linked via N—HO hydrogen bonds, forming a centrosymmetric 2 + 2 aggregate with R22(8) and R42(8) ring motifs. The crystal structure also features N—HN and weak C—Hπ interactions.
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In the title salt, C6H9N2+·C7H5O3−, the anion is essentially planar, with a dihedral angle of 2.72 (17)° between the benzene ring and the carboxylate group. In the crystal, the anions are connected by O—HO hydrogen bonds, forming a 41 helical chain along the c axis. The protonated N atom 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 with an R22(8) ring motif. The ion pairs are further connected via another N—HO hydrogen bond, resulting in a three-dimensional network.
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The title molecule, C22H17F3N2OS, adopts a trans–cis conformation with respect to the positions of the carbonyl and trifluoromethylbenzene groups against the thiocarbonyl group across the C—N bonds. The molecular structure is stabilized by an intramolecular N—HO hydrogen bond with an S(6) ring motif. The trifluoromethyl-substituted benzene ring forms dihedral angles of 66.05 (9) and 47.19 (9)° with the terminal phenyl rings and is twisted from the O=C—N—(C=S)—N carbonylthiourea plane [maximum deviation = 0.0535 (12) Å], making a dihedral angle of 63.59 (8)°. In the crystal, N—HO and C—HF hydrogen bonds link the molecules into a layer parallel to the bc plane. A C—Hπ interaction is also observed.
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In the title compound, C17H22FNO4, the pyrrolidine ring adopts an envelope conformation with the disordered components of the methylene C atom, with site occupancies of 0.896 (7) and 0.104 (7), being the flap on either side of the mean plane involving the other atoms of the ring. The carboxylic acid group forms dihedral angles of 72.06 (11) and 45.44 (5)° with the N-tert-butoxycarbonyl group and the 2-fluorobenzyl group, respectively. In the crystal, two-dimensional layers of molecules parallel to (001) are built through an R44(23) motif generated via O—HO, C—HO and C—HF interactions, and an R22(11) motif generated by C—HO and C—HF interactions.