Information card for entry 2017303

Structure parameters

• Chemical name: (2<i>RS</i>,4<i>SR</i>)-2-<i>exo</i>-(5-bromo-2-thienyl)-7-chloro- 2,3,4,5-tetrahydro-1<i>H</i>-1,4-epoxy-1-benzazepine
• Formula: C14 H11 Br Cl N O S
• Calculated formula: C14 H11 Br Cl N O S
• SMILES: N12[C@@H](C[C@@H](Cc3cc(ccc13)Cl)O2)c1sc(cc1)Br.N12[C@H](C[C@H](Cc3cc(ccc13)Cl)O2)c1sc(cc1)Br
• Title of publication: Different hydrogen-bonded structures in three 2-thienyl-substituted tetrahydro-1,4-epoxy-1-benzazepines
• Authors of publication: Blanco, Maria C.; Palma, Alirio; Bahsas, Ali; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o487 - o491
• a: 10.7959 ± 0.0011 Å
• b: 14.2116 ± 0.0016 Å
• c: 17.4303 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2674.3 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1156
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0763
• 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