Information card for entry 2017278

Structure parameters

• Chemical name: (2<i>SR</i>,4<i>RS</i>)-7-chloro-2-<i>exo</i>-(2-chloro-6-fluorophenyl)- 2,3,4,5-tetrahydro-1<i>H</i>-1,4-epoxy-1-benzazepine
• Formula: C16 H12 Cl2 F N O
• Calculated formula: C16 H12 Cl2 F N O
• SMILES: N12[C@@H](C[C@@H](Cc3cc(ccc13)Cl)O2)c1c(Cl)cccc1F.N12[C@H](C[C@H](Cc3cc(ccc13)Cl)O2)c1c(Cl)cccc1F
• Title of publication: Four differently substituted 2-aryl-2,3,4,5-tetrahydro-1<i>H</i>-1,4-epoxy-1-benzazepines: hydrogen-bonded structures in one, two and three dimensions
• Authors of publication: Gómez, Sandra L.; Sanabria, Carlos M.; 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: o465 - o469
• a: 9.2907 ± 0.0011 Å
• b: 10.872 ± 0.0009 Å
• c: 13.4523 ± 0.0013 Å
• α: 90°
• β: 95.964 ± 0.008°
• γ: 90°
• Cell volume: 1351.4 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1235
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes