Information card for entry 1546233

Structure parameters

• Formula: C20 H20 F3 N O4
• Calculated formula: C20 H20 F3 N O4
• SMILES: C([C@](C)([C@H](c1cc2ccccc2o1)OCc1ccc(cc1)OC)NO)(F)(F)F.C([C@@](C)([C@@H](c1cc2ccccc2o1)OCc1ccc(cc1)OC)NO)(F)(F)F
• 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: 10.6016 ± 0.0003 Å
• b: 6.4032 ± 0.0002 Å
• c: 27.3243 ± 0.0009 Å
• α: 90°
• β: 91.4282 ± 0.0016°
• γ: 90°
• Cell volume: 1854.31 ± 0.1 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No