Information card for entry 2017587

Structure parameters

• Chemical name: (2<i>SR</i>,4<i>RS</i>)-8-chloro-9-methyl-2-<i>exo</i>-(prop-1-en-2-yl)- 2,3,4,5-tetrahydro-1<i>H</i>-1,4-epoxy-1-benzazepine
• Formula: C14 H16 Cl N O
• Calculated formula: C14 H16 Cl N O
• SMILES: Clc1ccc2C[C@H]3ON([C@@H](C3)C(=C)C)c2c1C.Clc1ccc2C[C@@H]3ON([C@H](C3)C(=C)C)c2c1C
• Title of publication: Hydrogen-bonded dimers, chains and rings in six differently substituted 2-vinyltetrahydro-1,4-epoxy-1-benzazepines
• Authors of publication: Acosta, Lina M.; Palma, Alirio; Bahsas, Ali; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o209 - o214
• a: 8.6828 ± 0.0011 Å
• b: 10.1456 ± 0.0006 Å
• c: 14.2976 ± 0.0016 Å
• α: 90°
• β: 107.587 ± 0.009°
• γ: 90°
• Cell volume: 1200.6 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes