Information card for entry 1546097

Structure parameters

• Formula: C14 H13 F6 N O2
• Calculated formula: C14 H13 F6 N O2
• SMILES: [C@@]1(CCCC[C@H]1c1ccc(cc1)C(F)(F)F)(C(F)(F)F)N(=O)=O.[C@]1(CCCC[C@@H]1c1ccc(cc1)C(F)(F)F)(C(F)(F)F)N(=O)=O
• Title of publication: Trifluoromethylation of Secondary Nitroalkanes.
• Authors of publication: Gietter-Burch, Amber A S; Devannah, Vijayarajan; Watson, Donald A.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 11
• Pages of publication: 2957 - 2960
• a: 15.0424 ± 0.0012 Å
• b: 9.1167 ± 0.0007 Å
• c: 42.181 ± 0.003 Å
• α: 90°
• β: 96.995 ± 0.001°
• γ: 90°
• Cell volume: 5741.5 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0884
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No