Information card for entry 2017611

Structure parameters

• Chemical name: (2<i>S</i>,4<i>R</i>)-7-fluoro-2-<i>exo</i>-[(<i>E</i>)-styryl]-2,3,4,5-\ tetrahydro-1<i>H</i>-1,4-epoxy-1-benzazepine
• Formula: C18 H16 F N O
• Calculated formula: C18 H16 F N O
• SMILES: Fc1cc2C[C@H]3ON([C@@H](C3)/C=C/c3ccccc3)c2cc1
• Title of publication: A three-dimensional hydrogen-bonded framework in (2<i>S</i>*,4<i>R</i>*)-7-fluoro-2-<i>exo</i>-[(<i>E</i>)-styryl]-2,3,4,5-tetrahydro-1<i>H</i>-1,4-epoxy-1-benzazepine
• Authors of publication: Acosta, Lina M.; Palma, Alirio; Bahsas, Ali; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o206 - o208
• a: 10.052 ± 0.004 Å
• b: 5.299 ± 0.004 Å
• c: 12.976 ± 0.008 Å
• α: 90°
• β: 91.1 ± 0.04°
• γ: 90°
• Cell volume: 691 ± 0.7 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: 0.0775
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes