Information card for entry 2018434

Structure parameters

• Chemical name: 2-<i>exo</i>-(5-methylfuran-2-yl)-7-trifluoromethoxy-2,3,4,5-tetrahydro- 1,4-epoxy-1<i>H</i>-1-benzazepine
• Formula: C16 H14 F3 N O3
• Calculated formula: C16 H14 F3 N O3
• SMILES: FC(F)(F)Oc1cc2C[C@@H]3ON([C@H](C3)c3oc(cc3)C)c2cc1.FC(F)(F)Oc1cc2C[C@H]3ON([C@@H](C3)c3oc(cc3)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: 5.5088 ± 0.0006 Å
• b: 10.7619 ± 0.0017 Å
• c: 13.1398 ± 0.0019 Å
• α: 110.011 ± 0.01°
• β: 98.797 ± 0.01°
• γ: 92.271 ± 0.012°
• Cell volume: 719.8 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.144
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes