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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—HN hydrogen bonds. C—HO contacts and N—Hπ(arene) interactions also occur.
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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—Fπ [Fcentroid = 3.4017 (16) Å], C—HF and C—Hπ interactions.
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In the title compound, C15H8Cl2F2O, the C=C double bond is in the E configuration. In the cyrstal, C—HO 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).
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In the title compound, C16H13FO4, the aromatic rings enclose an angle of 73.68 (6)°. In the crystal, C—HO and C—HF 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.
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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—HO and N—HF hydrogen bonds, intermolecular C—HO 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.
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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—HO hydrogen bonds, as well as C—HO 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.
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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—HO 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].
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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—Hπ interaction, no marked intermolecular contacts are obvious.
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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—HO 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.
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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—HO and intermolecular C—HO and N—HO hydrogen bonds are observed. The N—HO hydrogen bonds are bifurcated at the H atom and connect the cinnarizinium and 3,5-dinitrosalicylate ions together. Intermolecular C—HO hydrogen bonds connect the components into layers perpendicular to the crystallographic a axis.
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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—HF contacts.
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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—HCl and C—HO 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.
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The title compound, C21H21ClP+Br−, is the bromide salt of a mixed aryl-alkyl phosphonium cation. C–P–C angles span a range of 107.20 (10)–111.18 (10)°. The non-H atoms of the 3-chloropropyl group adopt a staggered conformation [C–C–C–Cl torsion angle: −72.0 (3)°]. In the crystal, C—HBr contacts connect the entities of the title compound into a double zigzag chain along b. These chains are linked into a supramolecular layer lying parallel to (10-1) by C—Hπ interactions.
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In the crystal structur of the achiral title compound, C9H8N2, N—HN hydrogen bonds connect the molecules into zigzag chains in [100]. Weak intermolecular N–Hπ interactions further consolidate the crystal packing.
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In the title compound, C20H21N3O2·H2O, the aza-substitued six-membered ring adopts a L4B conformation. In the crystal, classical N—HO, N—HN and O—HO hydrogen bonds connect the entities into a three-dimensional network. Intramolecular C—HO contacts are also observed.
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In the title compound, C15H12ClNO, the isoxazoline ring adopts an envelope conformation with the C atom bearing an unsubstituted phenyl ring as the flap atom. The chlorinated phenyl group is nearly in-plane with the four coplanar atoms of the heterocycle and the corresponding mean planes enclosing an angle of 1.16 (7)°. The unsubstituted phenyl group attached to the envelope flap atom approaches a nearly perpendicular orientation relative to the isoxazoline ring with a dihedral angle of 74.93 (7)°. In the crystal, weak C—HO, C—HN and C—Hπ interactions connect the molecules into layers perpendicular to the a axis.
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In the title compound, C21H15F2N3O2, a pyrazole derivative bearing three aromatic substituents, the central five-membered heterocyclic ring makes dihedral angles of 1.77 (14), 3.68 (13) and 72.15 (14)° with the three benzene rings. In the crystal, C—HO and C—HF interactions connect the molecules into double layers parallel to the bc plane.
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The title compound, C20H22N2O3, is a secondary amine featuring an amide and an ester functionality in connection with a Michael system. The conformation about the C=C bond is E. Intramolecular N—HO hydrogen bonds occur. In the crystal, C—HO contacts connect the molecules into chains along the b-axis direction.
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In the title compound, C23H27N3O4, the dihydropyridine ring adopts a 1,4B conformation. Intramolecular C—HO contacts occur. In the crystal, N—HO and N—HN hydrogen bonds and C—HN contacts connect the molecules into strands along the a-axis direction.
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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—HO and N—HS hydrogen bonds connect molecules into undulating sheets perpendicular to the a axis.
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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—HO 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.
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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—HN, O—HO and N—HO hydrogen bonds, as well as C—HO and C—HS contacts, connect the molecules into a three-dimensional network.
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The asymmetric unit of the title compound, C13H10F3NO3, contains two independent molecules with similar conformations. In the crystal, N—HO 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—HF and C—HO interactions further consolidate the crystal packing.
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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—HF and C—HCl contacts connect the molecules into undulating sheets parallel to (101). In addition, C—Hπ interactions are also present.
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The title compound, C24H18BrF3N4O4, is a 1,2,3-triazole derivative featuring, among others, a quinoline-derived substituent. In the crystal, C—HO, C—HN and C—HF 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.
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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—HO contacts result in undulating chains along [110]. C—HF contacts also occur. The shortest centroid–centroid distance between rings is 3.3376 (7) Å, involving two furan rings of neighbouring molecules.
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In the title compound, C28H19BrF2O2, the C=C double bond is E-configured. In the crystal, C—HO and C—HF 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.
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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—HO hydrogen bonds and C—HO contacts connect the molecules into a three-dimensional network.
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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—HO contacts connect the molecules into chains along the b-axis direction.
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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—HO hydrogen bonds connect the molecules, forming chains which extend along the b-axis direction.