Information card for entry 4118113

Structure parameters

• Formula: C30 H31 F6 N3 O4
• Calculated formula: C30 H31 F6 N3 O4
• SMILES: O=C(O[C@H]1c2ccccc2CC[C@]1(N=N#N)C(=O)O[C@H]1C[C@H](CC[C@@H]1C(C)C)C)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: 8.752 ± 0.006 Å
• b: 9.781 ± 0.007 Å
• c: 19.961 ± 0.012 Å
• α: 94.18 ± 0.05°
• β: 96.78 ± 0.05°
• γ: 115.96 ± 0.05°
• Cell volume: 1510.7 ± 1.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1883
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1476
• Weighted residual factors for all reflections included in the refinement: 0.2153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No