Information card for entry 2018429

Structure parameters

• Chemical name: 7-fluoro-2-<i>exo</i>-(1-methyl-1<i>H</i>-pyrrol-2-yl)-2,3,4,5-tetrahydro- 1,4-epoxy-1<i>H</i>-1-benzazepine
• Formula: C15 H15 F N2 O
• Calculated formula: C15 H15 F N2 O
• SMILES: Fc1cc2C[C@@H]3ON([C@H](C3)c3n(ccc3)C)c2cc1.Fc1cc2C[C@H]3ON([C@@H](C3)c3n(ccc3)C)c2cc1
• Title of publication: Nine closely related tetrahydro-1,4-epoxy-1-benzazepines carrying pendant heterocyclic substituents: hydrogen-bonded supramolecular assembly in zero, one and two dimensions
• 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: 3
• Pages of publication: o131 - o140
• a: 27.141 ± 0.004 Å
• b: 5.4082 ± 0.0007 Å
• c: 17.2849 ± 0.0018 Å
• α: 90°
• β: 103.275 ± 0.009°
• γ: 90°
• Cell volume: 2469.4 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1292
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes