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ABSTRACT: In the title compound, C15H15NO2, the phenol group make dihedral angles of 2.4 (2) and 24.1 (9)° with the imine linkage (–C=N–) and the phenyl group, respectively, and the molecule adopts the enol–imine tautomeric form, so the molecular structure is stabilized by a strong intramolecular O—H...N hydrogen bond. The crystal structure features a weak C—H...π interaction.
Acta Crystallographica Section E. 01/2010;
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ABSTRACT: In the molecule of the title compound, C14H12FNO2, the aromatic rings are oriented at a dihedral angle of 48.17 (1)°. An intramolecular O—H...N hydrogen bond results in the formation of a six-membered ring. The title molecule is a phenol–imine tautomer, as evidenced by the C—O [1.351 (3) Å], C—N [1.282 (3) Å], and C—C [1.416 (3)–1.445 (3) Å] bond lengths. In the crystal, molecules are linked by intermolecular C—H...π interactions.
Acta Crystallographica Section E. 01/2010;
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ABSTRACT: The title compound, C15H12F3NO2, adopts the phenol–imine tautomeric form, with the H atom attached to oxygen rather than to nitrogen. There are two independent molecules aligned nearly parallel in the asymmetric unit with their trifloramethyl groups pointing in opposite directions. The dihedral angles between the aromatic rings are 40.43 (1)° in the first molecule and 36.12 (1)° in the second. Strong intramolecular O—H...N hydrogen bonding generates S(6) ring motifs. Weak intermolecular C—H...O hydrogen bonds link the independent molecules separately into sheets normal to [010]. In addition, C—H...π interactions are also observed. The F atoms of the trifluoromethyl groups are disordered over two sets of sites with refined site occupancies of 0.59 (2)/0.41 (2) and 0.62 (3)/0.38 (3), respectively.
Acta Crystallographica Section E. 01/2009;
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ABSTRACT: The title compound, C15H15NO2, adopts the enol–imine tautomeric form. The dihedral angle between the two benzene rings is 48.1 (1)°. Intramolecular O—H...N and O—H...O hydrogen bonds generate S(6) and S(5) ring motifs, respectively. In the crystal, molecules are linked into centrosymmetric R22(10) dimers via pairs of O—H...O hydrogen bonds and the dimers may interact through very weak by π–π interactions [centroid–centroid distance = 4.150 (1) Å]. The ethyl group is disordered over two orientations, with occupancies of 0.587 (11) and 0.413 (11).
Acta Crystallographica Section E. 01/2009;
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ABSTRACT: The title compound, C17H19NO2, exists as an enol–imine tautomer. The dihedral angle between the two benzene rings is 4.6 (2)°. The molecular structure is stabilized by intramolecular O—H...O and O—H...N hydrogen bonds which generate S(5) and S(6) ring motifs, respectively. In the crystal, molecules are linked into centrosymmetric dimers by pairs of O—H...O hydrogen bonds. In addition, C—H...π interactions involving both benzene rings are observed.
Acta Crystallographica Section E. 01/2009;
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ABSTRACT: The title compound, C14H12ClNO3·0.25H2O, exists in the keto–amine form, and the aromatic rings are oriented at a dihedral angle of 7.24 (7)°. Bifurcated intramolecular N—H...(O,O) hydrogen bonds result in the formation of planar six- and five-membered rings. In the crystal structure, intermolecular O—H...O and C—H...O hydrogen bonds link the molecules into chains. π–π contacts between benzene rings [centroid–centroid distance = 3.5065 (9) Å] may further stabilize the structure. There also exists a weak C—H...π interaction.
Acta Crystallographica Section E. 01/2009;
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ABSTRACT: The title compound, C13H10BrNO2, exists as an enol–imine form in the crystal and adopts an E configuration with respect to the C=N double bond. The molecule is close to planar, with a dihedral angle of 6.88 (14)° between the aromatic rings. Intramolecular O—H...N and O—H...O hydrogen bonds generate S(6) and S(5) ring motifs, respectively. The crystal structure is stabilized by intermolecular O—H...O hydrogen-bond interactions, forming R22(10) and R22(20) chains along [100]. ab initio Hartree–Fock (HF), density-functional theory (DFT) and semi-empirical (AM1 and PM3) calculations and full-geometry optimizations were also performed. Although there are some discrepancies between the experimental and calculated parameters, caused presumably by the O—H...O hydrogen-bond interactions, there is an acceptable general agreement between them.
Acta Crystallographica Section E. 01/2009;
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ABSTRACT: In the molecule of the title compound, C17H16N2O3S, the phenyl ring is oriented with respect to the thiophene and succinimide rings at dihedral angles of 88.08 (3) and 57.81 (3)°, respectively; the dihedral angle between the thiophene and succinimide rings is 35.69 (3)°. The isoxazole ring adopts an envelope conformation with the N atom at the flap position. In the crystal structure, intermolecular C—H...O hydrogen bonds link the molecules into infinite chains along the b axis. Weak C—H...π interactions may further stabilize the structure.
Acta Crystallographica Section E. 01/2009;
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ABSTRACT: In the molecule of the title compound, C23H27NO5, the furan ring adopts an envelope conformation. Intramolecular C—H...O interactions result in the formation of S(5) and S(6) motifs. In the crystal structure, weak intermolecular C—H...O hydrogen bonds link the molecules through C(6) and C(8) chains along the [100] and [010] directions, generating a two-dimensional network.
Acta Crystallographica Section E. 01/2009;
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ABSTRACT: In the title compound (systematic name: methyl 17-cyano-3,6-dimethoxy-4,5α-epoxy-6,14-endo-ethenomorphinan-7-carboxylate), C23H24N2O5, the dihydrofuran ring adopts a twist conformation, while the piperidine ring is in a chair conformation. The benzene-fused cyclohexene ring adopts an envelope conformation. An intramolecular C—H...O hydrogen bond is observed. Intermolecular C—H...N and C—H...O hydrogen bonds form C(5) chains along the a and b axes, respectively, and together they form a three-dimensional network.
Acta Crystallographica Section E. 01/2009;
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ABSTRACT: In the title compound, C18H18N2O, the cyclohexene and cyclohexane rings of the bicyclo[2.2.2]oct-5-ene unit adopt distorted boat conformations. In the crystal, molecules exist as C—H...N hydrogen-bonded centrosymmetric R22(14) dimers, which are further linked by C—H...π interactions.
Acta Crystallographica Section E. 01/2009;
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ABSTRACT: In the molecule of the title compound, C15H19NO5, the isoxazole ring adopts an envelope conformation. In the crystal structure, weak intermolecular C—H...O and C—H...N hydrogen bonds link the molecules, in which they may be effective in the stabilization of the structure.
Acta Crystallographica Section E. 01/2009;
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ABSTRACT: In the title compound, C14H16BrNO5, the isoxazolidine ring adopts an envelope conformation, with the N atom at the flap. In the crystal, intermolecular C—H...N and C—H...O hydrogen bonds generate R33(18) ring motifs which are fused into a ribbon-like structure extending along the b axis.
Acta Crystallographica Section E. 01/2009;
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ABSTRACT: In the molecule of the title compound, C15H15NO2, the aromatic rings are oriented at a dihedral angle of 15.46 (6)°. An intramolecular O—H...N hydrogen bond results in the formation of a nearly planar six-membered ring [maximum deviation of 0.035 (5) Å for the N atom] which is almost coplanar with the adjacent ring, making a dihedral angle of 0.8 (3)°. The title organic molecule is a phenol–imine tautomer, as evidenced by the C—O, C—N and C—C bond lengths. Molecules are linked by intermolecular C—H...O hydrogen bonds that generate a C(5) chain. C—H...π and π–π interactions exist in the structure. The π–π interaction occurs between the phenol ring and its symmetry equivalent at (1 − x, 1 − y, −z), with a centroid–centroid distance of 3.727 (7) Å and a plane-to-plane separation of 3.383 (5) Å, resulting in an offset angle of 24.82 (1)°.
Acta Crystallographica Section E. 01/2009;
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ABSTRACT: In the molecule of the title compound, C14H12ClNO2, the two aromatic rings are oriented at a dihedral angle of 5.92 (7)°. An intramolecular O—H...N hydrogen bond results in the formation of a nearly planar six-membered ring, which is oriented at dihedral angles of 1.55 (4) and 5.95 (4)° with respect to the phenol and chlorophenyl rings, respectively. In the crystal structure, weak intermolecular C—H...O hydrogen bonds link the molecules into a three-dimensional network.
Acta Crystallographica Section E. 01/2008;
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ABSTRACT: The crystal structure of the title compound, C17H16N2O3S, exhibits intramolecular C—H...S and intermolecular C—H...S and C—H...O hydrogen bonds, C—S...N [S...N = 3.033 (2) Å and C—S...N = 142.76 (9)°] interactions, and C—H...π interactions; these interactions generate S(4), S(6) and R22(14) ring motifs. The isoxazole ring adopts an envelope conformation, with the N atom displaced by 0.672 (2) Å from the plane of the other ring atoms. The thiophene ring is oriented with respect to the succinimide and phenyl rings at dihedral angles of 40.03 (12) and 5.21 (13)°, respectively. The dihedral angle between the succinimide and phenyl rings is 39.38 (12)°.
Acta Crystallographica Section E. 01/2008;
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ABSTRACT: In the molecule of the title compound, C14H12ClNO, the two aromatic rings are oriented at a dihedral angle of 12.28 (7)°. An intramolecular O—H...N hydrogen bond results in the formation of a nearly planar six-membered ring, which is oriented with respect to the aromatic rings at dihedral angles of 0.18 (5) and 12.10 (6)°. In the crystal structure, weak intermolecular C—H...O hydrogen bonds link the molecules into chains along the c axis. There is a C—H...π contact between the methyl group and the chlorophenyl ring and a π–π contact between the two benzene rings [centroid–centroid distance = 3.866 (1) Å].
Acta Crystallographica Section E. 01/2008;
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ABSTRACT: In the molecule of the title compound, C15H13NO3, the phthalide ring system is virtually planar, with a dihedral angle of 1.98 (3)° between the fused five- and six-membered rings. The substituted aromatic ring is oriented at a dihedral angle of 57.50 (3)° with respect to the phthalide ring system. In the crystal structure, intermolecular O—H...O and N—H...O hydrogen bonds link the molecules, forming a three-dimensional network.
Acta Crystallographica Section E. 01/2008;
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ABSTRACT: The title compound, C12H12Cl2N2O3, crystallizes as a non-merohedral twin with a twinning ratio of 0.51:0.49. The molecule adopts a keto–hydrazo tautomeric form stabilized by an intramolecular N—H...O hydrogen bond. The configuration around the N—N bond is trans.
Acta Crystallographica Section E. 01/2008;
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ABSTRACT: The title compound, C15H9Cl2NO3, crystallizes as an inversion twin, the ratio of the twin components being 0.43 (13):0.57 (13). The isoindoline group is planar and inclined by 77.63 (3)° to the aromatic ring substituent. The crystal structure is stabilized by aromatic π–π stacking interactions involving the benzene rings of adjacent isoindoline groups, with a centroid–centroid distance of 3.664 (7) Å and an interplanar separation of 3.409 Å.
Acta Crystallographica Section E. 01/2008;
