Information card for entry 2019452

Structure parameters

• Chemical name: (2<i>RS</i>,5<i>SR</i>)-8-(trifluoromethoxy)-5,6-dihydro-1<i>H</i>-2,5-methanobenz[<i>e</i>][1,4]oxazocin-3(2<i>H</i>)-one
• Formula: C12 H10 F3 N O3
• Calculated formula: C12 H10 F3 N O3
• SMILES: N1[C@H]2C(=O)O[C@@H](Cc3cc(ccc13)OC(F)(F)F)C2.N1[C@@H]2C(=O)O[C@H](Cc3cc(ccc13)OC(F)(F)F)C2
• Title of publication: Four related benzazepine derivatives in a reaction pathway leading to a benzazepine carboxylic acid: hydrogen-bonded assembly in zero, one, two and three dimensions
• Authors of publication: Guerrero, Sergio A.; Sanabría, Carlos M.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 4
• Pages of publication: 408 - 415
• a: 15.0601 ± 0.0008 Å
• b: 9.2204 ± 0.0005 Å
• c: 8.072 ± 0.004 Å
• α: 90°
• β: 91.668 ± 0.01°
• γ: 90°
• Cell volume: 1120.4 ± 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: 0.0729
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.1053
• 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