Information card for entry 2016762

Structure parameters

• Chemical name: (2<i>R</i>,4<i>R</i>)-7-fluoro-2-endo-[(<i>E</i>)-styryl]-2,3,4,5-tetrahydro- 1,4-epoxy-1H-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: Three styryl-substituted tetrahydro-1,4-epoxy-1-benzazepines: configurations, conformations and hydrogen-bonded chains
• Authors of publication: Acosta, Lina M.; Bahsas, Ali; Palma, Alirio; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o514 - o518
• a: 5.4172 ± 0.0002 Å
• b: 8.0164 ± 0.0006 Å
• c: 16.231 ± 0.0011 Å
• α: 90°
• β: 96.745 ± 0.004°
• γ: 90°
• Cell volume: 699.98 ± 0.08 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: 0.0448
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes