Information card for entry 7120283

Structure parameters

• Formula: C32 H24 Br2 F3 N O8
• Calculated formula: C32 H24 Br2 F3 N O8
• SMILES: c1(cc2c(cc1)O[C@@]13[C@@]4([C@H]2NC(C(=O)OCC)(C(=O)OCC)[C@@]4([C@](C(F)(F)F)(O)O3)c2ccc(cc2)Br)C(=O)c2ccccc12)Br.c1(cc2c(cc1)O[C@]13[C@]4([C@@H]2NC(C(=O)OCC)(C(=O)OCC)[C@]4([C@@](C(F)(F)F)(O)O3)c2ccc(cc2)Br)C(=O)c2ccccc12)Br
• Title of publication: An Enantioselective Cascade for Simultaneous Generation of Five Quaternary Stereocenters from Fully Substituted Enones
• Authors of publication: Yang, Shu-Mei; Ganapuram, Madhusudhan Reddy; Wang, Tzu-Ping; Yeh, Yu-Sheng; Wang, Min; Lin, Wenwei
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 9.7847 ± 0.0011 Å
• b: 13.1195 ± 0.0016 Å
• c: 13.927 ± 0.0015 Å
• α: 113.199 ± 0.008°
• β: 98.631 ± 0.009°
• γ: 105.657 ± 0.009°
• Cell volume: 1514.4 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2017
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.2121
• Goodness-of-fit parameter for all reflections included in the refinement: 0.842
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No