Information card for entry 2017602

Structure parameters

• Chemical name: 7-bromo-2-exo-phenyl-2,3,4,5-tetrahydro-1<i>H</i>-1,4- epoxy-1-benzazepine
• Formula: C16 H14 Br N O
• Calculated formula: C16 H14 Br N O
• SMILES: N12[C@@H](C[C@@H](Cc3cc(Br)ccc13)O2)c1ccccc1
• 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: 5.5214 ± 0.0003 Å
• b: 10.2982 ± 0.0012 Å
• c: 22.9 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1302.1 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes