Information card for entry 2018436

Structure parameters

• Chemical name: 2-<i>exo</i>-(5-nitrofuran-2-yl)-7-trifluoromethoxy-2,3,4,5-tetrahydro-1,4- epoxy-1<i>H</i>-1-benzazepine
• Formula: C15 H11 F3 N2 O5
• Calculated formula: C15 H11 F3 N2 O5
• SMILES: FC(F)(F)Oc1cc2C[C@@H]3ON([C@H](C3)c3oc(N(=O)=O)cc3)c2cc1.FC(F)(F)Oc1cc2C[C@H]3ON([C@@H](C3)c3oc(N(=O)=O)cc3)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: 20.412 ± 0.0015 Å
• b: 7.369 ± 0.0018 Å
• c: 10.035 ± 0.003 Å
• α: 90°
• β: 103.091 ± 0.015°
• γ: 90°
• Cell volume: 1470.2 ± 0.6 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: 0.1163
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1479
• Weighted residual factors for all reflections included in the refinement: 0.1827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes