Information card for entry 2016765

Structure parameters

• Chemical name: (2<i>S</i>,4<i>R</i>)-2-<i>exo</i>-(5-bromo-2-thienyl)-7-trifluoromethoxy- 2,3,4,5-tetrahydro-1H-1,4-epoxy-1-benzazepine
• Formula: C15 H11 Br F3 N O2 S
• Calculated formula: C15 H11 Br F3 N O2 S
• SMILES: Brc1sc([C@H]2N3O[C@@H](C2)Cc2cc(OC(F)(F)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: 5.6913 ± 0.0006 Å
• b: 10.1187 ± 0.0006 Å
• c: 13.2996 ± 0.0013 Å
• α: 90°
• β: 100.497 ± 0.008°
• γ: 90°
• Cell volume: 753.09 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes