Information card for entry 2017585

Structure parameters

• Chemical name: (2<i>SR</i>,4<i>RS</i>)-2-<i>exo</i>-vinyl-2,3,4,5-tetrahydro-1<i>H</i>- 1,4-epoxy-1-benzazepine
• Formula: C12 H13 N O
• Calculated formula: C12 H13 N O
• SMILES: O1N2[C@@H](C[C@H]1Cc1ccccc21)C=C.O1N2[C@H](C[C@@H]1Cc1ccccc21)C=C
• 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: 9.807 ± 0.0013 Å
• b: 7.3982 ± 0.0007 Å
• c: 13.738 ± 0.002 Å
• α: 90°
• β: 105.441 ± 0.011°
• γ: 90°
• Cell volume: 960.8 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0814
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes