Information card for entry 2018428

Structure parameters

• Chemical name: 2-<i>exo</i>-(5-nitrofuran-2-yl)-2,3,4,5-tetrahydro-1,4-epoxy- 1<i>H</i>-1-benzazepine
• Formula: C14 H12 N2 O4
• Calculated formula: C14 H12 N2 O4
• SMILES: O1N2[C@H](C[C@@H]1Cc1ccccc21)c1oc(N(=O)=O)cc1.O1N2[C@@H](C[C@H]1Cc1ccccc21)c1oc(N(=O)=O)cc1
• 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: 7.2248 ± 0.0005 Å
• b: 18.1447 ± 0.0019 Å
• c: 9.4504 ± 0.0008 Å
• α: 90°
• β: 94.279 ± 0.006°
• γ: 90°
• Cell volume: 1235.42 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0882
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes