Information card for entry 4120086

Structure parameters

• Formula: C31 H27 Cl3 N2 O5 S
• Calculated formula: C31 H27 Cl3 N2 O5 S
• SMILES: Clc1cc(ccc1)C(=O)N[C@]1(O[C@H](N(S(=O)(=O)c2ccc(cc2)C)C1=O)c1ccccc1)Cc1ccccc1.ClCCl
• Title of publication: Organocatalytic Oxyamination of Azlactones: Kinetic Resolution of Oxaziridines and Asymmetric Synthesis of Oxazolin-4-ones
• Authors of publication: Shunxi Dong; Xiaohua Liu; Yin Zhu; Peng He; Lili Lin; Xiaoming Feng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 10026 - 10029
• a: 12.7726 ± 0.0006 Å
• b: 9.604 ± 0.0003 Å
• c: 12.9081 ± 0.0007 Å
• α: 90°
• β: 106.88 ± 0.005°
• γ: 90°
• Cell volume: 1515.19 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No