Information card for entry 4118112

Structure parameters

• Formula: C30 H31 Cl F6 O4
• Calculated formula: C30 H31 Cl F6 O4
• SMILES: O=C(O[C@@H]1c2ccccc2CC[C@]1(C(=O)O[C@H]1C[C@H](CC[C@@H]1C(C)C)C)Cl)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Highly Enantioselective Chlorination of β-Keto Esters and Subsequent SN2 Displacement of Tertiary Chlorides: A Flexible Method for the Construction of Quaternary Stereogenic Centers
• Authors of publication: Kazutaka Shibatomi; Yoshinori Soga; Akira Narayama; Ikuhide Fujisawa; Seiji Iwasa
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 9836 - 9839
• a: 9.5379 ± 0.0015 Å
• b: 9.5379 ± 0.0015 Å
• c: 32.918 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2994.6 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.1001
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No