Information card for entry 2017281

Structure parameters

• Chemical name: (2<i>S</i>,4<i>R</i>)-2-<i>exo</i>-(2-Chlorophenyl)-2,3,4,5-tetrahydro- 1<i>H</i>-1,4-epoxy-1-benzazepine
• Formula: C16 H14 Cl N O
• Calculated formula: C16 H14 Cl N O
• SMILES: N12[C@@H](C[C@@H](Cc3ccccc13)O2)c1c(cccc1)Cl
• 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: 8.8558 ± 0.0019 Å
• b: 7.3585 ± 0.0013 Å
• c: 9.9622 ± 0.0018 Å
• α: 90°
• β: 101.622 ± 0.017°
• γ: 90°
• Cell volume: 635.9 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes