Information card for entry 2016760

Structure parameters

• Chemical name: (2SR,4RS)-7-Chloro-2-<i>exo</i>-[(<i>E</i>)-styryl]-2,3,4,5-tetrahydro- 1,4-epoxy-1H-1-benzazepine
• Formula: C18 H16 Cl N O
• Calculated formula: C18 H16 Cl N O
• SMILES: Clc1cc2C[C@H]3ON([C@@H](C3)/C=C/c3ccccc3)c2cc1
• Title of publication: Three styryl-substituted tetrahydro-1,4-epoxy-1-benzazepines: configurations, conformations and hydrogen-bonded chains
• Authors of publication: Acosta, Lina M.; Bahsas, Ali; Palma, Alirio; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o514 - o518
• a: 10.5798 ± 0.0008 Å
• b: 5.3448 ± 0.001 Å
• c: 12.873 ± 0.003 Å
• α: 90°
• β: 90.204 ± 0.012°
• γ: 90°
• Cell volume: 727.9 ± 0.2 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: 0.1158
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes