Information card for entry 2017603

Structure parameters

• Chemical name: 2-exo-(4-bromophenyl)-7-chloro-2,3,4,5- tetrahydro-1<i>H</i>-1,4-epoxy-1-benzazepine
• Formula: C16 H13 Br Cl N O
• Calculated formula: C16 H13 Br Cl N O
• SMILES: N12[C@@H](C[C@@H](Cc3cc(Cl)ccc13)O2)c1ccc(Br)cc1.N12[C@H](C[C@H](Cc3cc(Cl)ccc13)O2)c1ccc(Br)cc1
• Title of publication: Five 2-aryl-substituted tetrahydro-1,4-epoxy-1-benzazepines: isolated molecules and hydrogen-bonded chains and sheets
• Authors of publication: Gómez, Sandra L.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o233 - o240
• a: 15.3626 ± 0.0016 Å
• b: 11.5436 ± 0.0013 Å
• c: 7.8832 ± 0.0013 Å
• α: 90°
• β: 96.08 ± 0.011°
• γ: 90°
• Cell volume: 1390.1 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0738
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes