Information card for entry 2016764

Structure parameters

• Chemical name: (2SR,4RS)-2-<i>exo</i>-(5-bromo-2-thienyl)-7-fluoro- 2,3,4,5-tetrahydro-1H-1,4-epoxy-1-benzazepine
• Formula: C14 H11 Br F N O S
• Calculated formula: C14 H11 Br F N O S
• SMILES: Brc1sc([C@H]2N3O[C@@H](C2)Cc2cc(F)ccc32)cc1.Brc1sc([C@@H]2N3O[C@H](C2)Cc2cc(F)ccc32)cc1
• Title of publication: Three tetrahydro-1,4-epoxy-1-benzazepines carrying pendent heterocyclic substituents: supramolecular structures in zero, one or two dimensions
• Authors of publication: Blanco, Maria C.; Raysth, Walter; 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: o524 - o528
• a: 8.1835 ± 0.0006 Å
• b: 10.9447 ± 0.0008 Å
• c: 14.694 ± 0.0012 Å
• α: 90°
• β: 104.969 ± 0.006°
• γ: 90°
• Cell volume: 1271.42 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• 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: 0.0782
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes