Information card for entry 2017635

Structure parameters

• Chemical name: (2<i>SR</i>,4<i>RS</i>)-7-chloro-2-<i>exo</i>-(2-methylprop-1-enyl)- 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: Clc1cc2C[C@H]3ON([C@@H](C3)C=C(C)C)c2cc1.Clc1cc2C[C@@H]3ON([C@H](C3)C=C(C)C)c2cc1
• 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: 5.6445 ± 0.0005 Å
• b: 25.744 ± 0.003 Å
• c: 8.3894 ± 0.0011 Å
• α: 90°
• β: 95.124 ± 0.009°
• γ: 90°
• Cell volume: 1214.2 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0843
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes