Information card for entry 2018435

Structure parameters

• Chemical name: 2-<i>exo</i>-(3-methylthiophen-2-yl)-7-trifluoromethoxy-2,3,4,5-tetrahydro- 1,4-epoxy-1<i>H</i>-1-benzazepine
• Formula: C16 H14 F3 N O2 S
• Calculated formula: C16 H14 F3 N O2 S
• SMILES: s1c([C@@H]2N3O[C@H](C2)Cc2cc(OC(F)(F)F)ccc32)c(cc1)C.s1c([C@H]2N3O[C@@H](C2)Cc2cc(OC(F)(F)F)ccc32)c(cc1)C
• 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: 16.234 ± 0.003 Å
• b: 5.6113 ± 0.0005 Å
• c: 16.665 ± 0.003 Å
• α: 90°
• β: 106.143 ± 0.014°
• γ: 90°
• Cell volume: 1458.2 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0718
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes