Information card for entry 2018936

Structure parameters

• Chemical name: (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
• Formula: C21 H20 Br N O
• Calculated formula: C21 H20 Br N O
• SMILES: N1[C@H](C[C@@H](O)Cc2cc(Br)c3ccccc3c12)c1c(cccc1)C.N1[C@@H](C[C@H](O)Cc2cc(Br)c3ccccc3c12)c1c(cccc1)C
• 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: 8.438 ± 0.002 Å
• b: 24.957 ± 0.005 Å
• c: 16.221 ± 0.004 Å
• α: 90°
• β: 93.914 ± 0.016°
• γ: 90°
• Cell volume: 3408 ± 1.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes