Information card for entry 2018937

Structure parameters

• Chemical name: (2<i>RS</i>,4<i>SR</i>)-2-(3-Methylthiophen-2-yl)-2,3,4,5-tetrahydro-1<i>H</i>-naphtho[1,2-<i>b</i>]azepin-4-ol
• Formula: C19 H19 N O S
• Calculated formula: C19 H19 N O S
• SMILES: N1[C@H](C[C@@H](O)Cc2ccc3ccccc3c12)c1sccc1C.N1[C@@H](C[C@H](O)Cc2ccc3ccccc3c12)c1sccc1C
• Title of publication: A hydrogen-bonded tetramer in (2<i>RS</i>,4<i>SR</i>)-7-bromo-2-(2-methylphenyl)-2,3,4,5-tetrahydro-1<i>H</i>-naphtho[1,2-<i>b</i>]azepin-4-ol and a three-dimensional hydrogen-bonded framework in (2<i>RS</i>,4<i>SR</i>)-2-(3-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1<i>H</i>-naphtho[1,2-<i>b</i>]azepin-4-ol
• Authors of publication: Yépes, Andrés F.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: 448 - 452
• a: 25.431 ± 0.005 Å
• b: 16.318 ± 0.003 Å
• c: 8.0193 ± 0.0006 Å
• α: 90°
• β: 104.021 ± 0.01°
• γ: 90°
• Cell volume: 3228.7 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes