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In the title compound, C6H10N2O2·H2O, the imidazole ring is essentially planar, with a maximum deviation of 0.012 (2) Å. In the crystal, molecules are connected via N—HO and O—HO hydrogen bonds, forming a supramolecular tape along the a axis.
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In the title quinazolin-4-one derivative, C23H18N2O3, both the benzoate [dihedral angle = 79.99 (6)°] and the 2-tolyl [89.02 (7)°] groups are close to orthogonal to the central fused ring system. Both aryl groups are orientated towards the quinazolin-4-one-bound methyl group. In the crystal, molecules are connected into a three-dimensional architecture by C—HO, C—HN and C—Hπ interactions.
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In the title quinazolin-4-one derivative, C24H20N2O3, both the 4-methylbenzoate [dihedral angle = 83.90 (9)°] and 2-tolyl [87.88 (9)°] groups are almost orthogonal to the central fused ring system. These aryl groups are oriented towards the quinazolin-4-one-bound methyl group. In the crystal, molecules are connected into a three-dimensional architecture by C—HO, C—Hπ and π–π [ring centroid-to-centroid separation = 3.6458 (13) Å] interactions.
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The title molecule, C16H13NO, is twisted, the dihedral angle between the terminal phenyl rings being 68.40 (6)°. In the crystal, C—HO and C—HN interactions lead to supramolecular layers in the bc plane.
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The title molecule, C17H15NO2, is twisted, the dihedral angle between the terminal benzene rings being 63.30 (6)°. In the crystal, C—HO and C—HN interactions lead to supramolecular layers in the ab plane. These are connected along the c axis via C—Hπ interactions.
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In the title compound, C21H16N2O3S, the central quinazolin-4-one ring is planar (r.m.s. deviation = 0.037 Å). The N-bound benzene and thiophenyl rings are almost perpendicular to the central plane [dihedral angles = 82.22 (5) and 77.05 (13)°, respectively]. Molecules are connected into a three-dimensional array by C—HO interactions involving both carbonyl O atoms. The thiophene ring is disordered over two positions, which are approximately parallel and oppositely orientated. The major component refined to a site-occupancy factor of 0.6555 (17).
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The title molecule, C22H17BrN2O4S, has a twisted U shape, the dihedral angle between the quinazolin-4-one and bromobenzene ring systems being 46.25 (8)°. In order to avoid steric clashes with adjacent substituents on the quinazolin-4-one ring, the N-bound tolyl group occupies an orthogonal position [dihedral angle = 89.59 (8)°]. In the crystal, molecules are connected into a three-dimensional architecture by C—HO interactions, with the ketone O atom accepting two such bonds and a sulfonate O atom one.
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The title compound, C15H12N2OS, exists as the thione tautomer in the solid state. The phenyl group is almost perpendicular [dihedral angle = 87.96 (5)°] to the fused ring system (r.m.s. deviation = 0.036 Å for 13 ring and exocyclic non-H atoms). In the crystal, centrosymmetric dimers, sustained by pairs of N—HS hydrogen bonds, are connected into layers parallel to (-101) by C—HO and C—HS interactions.
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In the title methaqualone analogue, C16H13N3O3, the 2-tolyl group is almost orthogonal [dihedral angle = 85.20 (5)°] to the fused ring system (r.m.s. deviation of fitted non-H atoms = 0.029 Å). In the crystal, twofold symmetry generates two-molecule aggregates linked by C—HO and π–π interactions [ring centroid–centroid distance = 3.4967 (6) Å].
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In the title methaqualone analogue, C23H20N2O2, the planes of the terminal aromatic rings [dihedral angle between them = 64.52 (7)°] approximately face the fused-ring methyl group and both are twisted with respect to the pyrimidine plane (r.m.s. deviation = 0.028 Å), forming dihedral angles of 86.9 (3) (with the 2-tolyl ring) and 65.57 (7)°. The 2-tolyl residue is disordered over two almost coplanar but opposite orientations with the major component having a site-occupancy factor of 0.893 (3). The three-dimensional crystal packing is consolidated by C—HO, C—Hπ and π–π [2-tolyl–2-tolyl centroid–centroid distance = 3.8099 (6) Å] interactions.
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In the title compound, C26H20N2O4, the central isoindole core is almost planar (r.m.s. deviation = 0.043 Å). The phenyl rings lie to either side of the plane [dihedral angles = 88.64 (5) and 67.74 (6)°] and the dihedral angle between the phenyl rings is 63.39 (7)°. In the crystal, molecules are linked by C—HO interactions; notably, one carbonyl O atom accepts three such bonds.
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The five-membered ring in the title imidazolidinone derivative, C11H12N2O2S, adopts an envelope conformation with the S-bound C atom being the flap atom. Overall, the molecule has a U-shaped conformation as both rings are folded towards each other [dihedral angle = 31.66 (6)°]. An eight-membered amide {HNCO}2 synthon leads to hydrogen-bonded dimeric aggregates in the crystal: these are additionally linked by C—Hπ interactions.
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In the molecule of the title thioester, C14H12O2S, the dihedral angle between the phenyl and benzene rings is 71.8 (3)°. The methoxy group is essentially coplanar with the benezene ring to which it is bonded, with an r.m.s. deviation of 0.0065 (5) Å for the non-H atoms involved. In the crystal, weak C—Hπ interactions are present.
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In the title compound, C14H20N2O2S, the sulfonamide O atoms lie to one side of the benzene ring and the aminobicycloheptanyl to the other side [Car—S—N—C torsion angle = −57.93 (11)°; ar = aromatic]. An intramolecular N—HN hydrogen bond is formed. In the crystal, a supramolecular chain is formed along the b axis via N—HO and N—HN hydrogen bonds.
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In the title compound, C23H17ClN2O3, the quinazoline fused-ring system, including the ring-bound carbonyl-O and methyl-C atoms, is close to being planar (r.m.s. deviation = 0.044 Å) and is essentially orthogonal to both the 2-tolyl ring [dihedral angle = 89.51 (8)°] and to the ester group [the C—O—C—C torsion angle = −103.69 (16)°]. The carboxylate group is almost coplanar with the benzene ring to which it is attached [O—C—C—C torsion angle = −4.7 (2)°]. The 2-tolyl ring system is disordered over two orientations in a 0.871 (3):0.129 (3) ratio. In the crystal, molecules are consolidated into a three-dimensional architecture by C—HCl, C—HO, C—HN, C—Hπ and π–π interactions [inter-centroid distances = 3.6443 (9) and 3.8557 (11) Å].
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In the title compound, C26H21N3O3S, the quinazolinyl group is essentially planar [r.m.s. deviation for the 10 non-H atoms = 0.057 Å]. The isoindoline-1,3-dione group is linked by an SCH2CH2 chain to the pyrimidinyl C atom that lies between the two N atoms. Also, the phenyl group is linked by a CH2CH2 chain at the N atom adjacent to the carbonyl group. This results in a conformation with these substituents lying to either side of the central quinazolinyl unit, with the former being approximately parallel [dihedral angle = 4.93 (7)°], and the phenyl group being inclined [dihedral angle = 71.61 (9)°] to the central quinazolinyl fused-ring system. In the crystal, molecules are consolidated into a three-dimensional architecture by C—HO interactions, involving all three carbonyl-O atoms, and π–π interactions occurring between the pyrimidinyl and isoindole-benzene rings [inter-centroid distance = 3.5330 (13) Å].
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Two independent molecules (A and B) comprises the asymmetric unit of the title ester, C17H20OS. The phenyl ring is inclined with respect to the thiocarboxyl group, forming dihedral angles of 58.95 (6) (in molecule A) and 62.28 (6)° (in molecule B). In each independent molecule, one adamantyl methylene C atom is nearly coplanar with the thiocarboxyl group. The major difference between molecules A and B relates to the relationship between the S atom and the coplanar adamantyl methylene C atom [Ca—Cq—Cc—S torsion angles = 178.25 (8) and 6.81 (13)°, respectively; Ca = adamantyl methylene C atom, Cq = quaternary C atom and Cc = carbonyl C atom], whereby the S atom in molecule A has an anti relationship with the methylene C atom and in molecule B, the S atom is syn. In the crystal, C—Hπ interactions are formed leading to supramolecular layers in the ac plane.
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In the title compound, C18H15N3O2, the fused ring system is almost planar [the dihedral angle between the six-membered rings is 1.81 (6)°]. The 2-tolyl ring is approximately orthogonal to this plane [dihedral angle = 83.03 (7)°] as is the acetonitrile group [C—O—C—C torsion angle = 79.24 (14)°] which is also syn to the methyl substituent of the tolyl group. In the crystal, supramolecular layers are formed in the bc plane mediated by C—HO, C—HN and C—Hπ interactions. The tolyl group is disordered over two positions in a 0.852 (3):0.148 (3) ratio.
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In the title compound, C10H7N3OS2, the 16 non-H atoms are almost planar (r.m.s. deviation = 0.037 Å) and the S-bound methyl group is syn to the ketone O atom. In the crystal, centrosymmetrically related molecules are connected by pairs of C—HO interactions between the ketone O and methyl H atoms. The dimeric aggregates are connected into a linear supramolecular chain along the b axis via π–π interactions occurring between the five-membered and benzene rings [centroid–centroid distance = 3.6123 (9) Å]. The chains assemble into layers in the bc plane via SS interactions involving the endocyclic S atoms [SS = 3.4607 (6) and 3.4792 (6) Å].
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In the title compound, C16H15NO, the dihedral angle between the outer benzene rings is 51.88 (6)°, and each of the central six-membered rings has a boat conformation. The hydroxy and amino groups are syn, and the hydroxy H atom forms an intramolecular O—HN hydrogen bond. In the crystal, molecules assemble via C—HO and C—Hπ interactions, consolidating a three-dimensional architecture.