Information card for entry 2017012

Structure parameters

• Chemical name: 7-chloro-4-hydroxy-2-vinyl-2,3,4,5-tetrahydro-1-benzazepine
• Formula: C12 H14 Cl N O
• Calculated formula: C12 H14 Cl N O
• SMILES: Clc1cc2C[C@@H](O)C[C@H](Nc2cc1)C=C.Clc1cc2C[C@H](O)C[C@@H](Nc2cc1)C=C
• Title of publication: 4-Hydroxy-2-vinyl-2,3,4,5-tetrahydro-1-benzazepine and its 7-fluoro and 7-chloro analogues are isomorphous but not strictly isostructural
• Authors of publication: Acosta, Lina M.; Bahsas, Ali; Palma, Alirio; Cobo, Justo; Hursthouse, Michael B.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o92 - o96
• a: 11.085 ± 0.0007 Å
• b: 7.4214 ± 0.001 Å
• c: 13.4588 ± 0.0011 Å
• α: 90°
• β: 94.721 ± 0.008°
• γ: 90°
• Cell volume: 1103.45 ± 0.19 ų
• Cell temperature: 120 ± 1 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: 0.0931
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes