Information card for entry 4118114

Structure parameters

• Formula: C35 H28 F12 N2 O5
• Calculated formula: C35 H28 F12 N2 O5
• 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: 9.124 ± 0.005 Å
• b: 17.671 ± 0.01 Å
• c: 22.813 ± 0.016 Å
• α: 90°
• β: 94.6 ± 0.05°
• γ: 90°
• Cell volume: 3666 ± 4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1006
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No