Information card for entry 2018486

Structure parameters

• Chemical name: (2<i>RS</i>,4<i>RS</i>)-7-chloro-2-(2-phenylethyl)-2,3,4,5-tetrahydro- 1<i>H</i>-1,4-epoxy-1-benzazepine
• Formula: C18 H18 Cl N O
• Calculated formula: C18 H18 Cl N O
• SMILES: N12[C@@H](C[C@@H](Cc3cc(Cl)ccc13)O2)CCc1ccccc1.N12[C@H](C[C@H](Cc3cc(Cl)ccc13)O2)CCc1ccccc1
• Title of publication: (2<i>RS</i>,4<i>RS</i>)-7-Fluoro-2-(2-phenylethyl)-2,3,4,5-tetrahydro-1<i>H</i>-1,4-epoxy-1-benzazepine and (2<i>RS</i>,4<i>RS</i>)-7-chloro-2-(2-phenylethyl)-2,3,4,5-tetrahydro-1<i>H</i>-1,4-epoxy-1-benzazepine are isomorphous but not strictly isostructural
• Authors of publication: Blanco, Maria C.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o195 - o198
• a: 10.0891 ± 0.001 Å
• b: 10.981 ± 0.002 Å
• c: 13.7952 ± 0.0018 Å
• α: 90°
• β: 92.771 ± 0.011°
• γ: 90°
• Cell volume: 1526.6 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0873
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes