Information card for entry 4126161

Structure parameters

• Formula: C10 H8 F3 N O2
• Calculated formula: C10 H8 F3 N O2
• SMILES: FC(F)(F)[C@@H]1[C@@H](c2ccc(N(=O)=O)cc2)C1
• Title of publication: Highly Diastereo- and Enantioselective Synthesis of Trifluoromethyl-Substituted Cyclopropanes via Myoglobin-Catalyzed Transfer of Trifluoromethylcarbene.
• Authors of publication: Tinoco, Antonio; Steck, Viktoria; Tyagi, Vikas; Fasan, Rudi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 15
• Pages of publication: 5293 - 5296
• a: 8.0948 ± 0.0003 Å
• b: 6.72581 ± 0.00017 Å
• c: 9.5368 ± 0.0003 Å
• α: 90°
• β: 110.999 ± 0.004°
• γ: 90°
• Cell volume: 484.74 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No