Information card for entry 1504120

Structure parameters

• Formula: C27 H23 N O4 S
• Calculated formula: C27 H23 N O4 S
• SMILES: c1ccccc1c1ccc(cc1)[C@@](C(=O)OCC)(CN(=O)=O)Sc1cc2ccccc2cc1
• Title of publication: Enantioselective Michael reactions of beta, beta-disubstituted nitroalkenes: a new approach to beta(2,2)-amino acids with hetero-quaternary stereocenters.
• Authors of publication: Lu, Hai-Hua; Zhang, Fu-Gen; Meng, Xiang-Gao; Duan, Shu-Wen; Xiao, Wen-Jing
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 17
• Pages of publication: 3946 - 3949
• a: 12.7746 ± 0.0009 Å
• b: 5.8697 ± 0.0004 Å
• c: 16.037 ± 0.0011 Å
• α: 90°
• β: 102.412 ± 0.004°
• γ: 90°
• Cell volume: 1174.4 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0547
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No