Information card for entry 2017588

Structure parameters

• Chemical name: 7,9-dichloro-2-<i>exo</i>-(prop-1-en-2-yl)-2,3,4,5-tetrahydro- 1<i>H</i>-1,4-epoxy-1-benzazepine
• Formula: C13 H13 Cl2 N O
• Calculated formula: C13 H13 Cl2 N O
• SMILES: Clc1cc2C[C@H]3ON([C@@H](C3)C(=C)C)c2c(Cl)c1
• 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: 10.4753 ± 0.0013 Å
• b: 5.4759 ± 0.0008 Å
• c: 10.9632 ± 0.0012 Å
• α: 90°
• β: 105.791 ± 0.013°
• γ: 90°
• Cell volume: 605.13 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes