Information card for entry 2016763

Structure parameters

• Chemical name: (2SR,4RS)-7-Fluoro-2-<i>exo</i>-(2-furyl)-2,3,4,5-tetrahydro-1H-1,4-epoxy- 1-benzazepine
• Formula: C14 H12 F N O2
• Calculated formula: C14 H12 F N O2
• SMILES: Fc1cc2C[C@H]3ON([C@@H](C3)c3occc3)c2cc1.Fc1cc2C[C@H]3ON([C@@H](C3)c3occc3)c2cc1
• Title of publication: Three tetrahydro-1,4-epoxy-1-benzazepines carrying pendent heterocyclic substituents: supramolecular structures in zero, one or two dimensions
• Authors of publication: Blanco, Maria C.; Raysth, Walter; 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: o524 - o528
• a: 5.5314 ± 0.001 Å
• b: 15.43 ± 0.004 Å
• c: 26.229 ± 0.006 Å
• α: 90°
• β: 92.96 ± 0.017°
• γ: 90°
• Cell volume: 2235.6 ± 0.9 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: 0.1518
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes