Information card for entry 4108311

Structure parameters

• Formula: C63 H85 N8 O13 S3
• Calculated formula: C63 H85 N8 O13 S3
• SMILES: S(=O)(=O)(NN1[C@H](O)C[C@H]([C@](NC(=O)c2ccccc2)(C1=O)CC(C)C)CCC)c1ccc(C)cc1.S(=O)(=O)(NN1[C@H](NNS(=O)(=O)c2ccc(cc2)C)C[C@H]([C@](NC(=O)c2ccccc2)(C1=O)CC(C)C)CCC)c1ccc(C)cc1.C(=O)(C)OCC
• Title of publication: Organocatalytic Asymmetric Synthesis of α,α-Disubstituted α-Amino Acids and Derivatives
• Authors of publication: Silvia Cabrera; Efraim Reyes; José Alemán; Andrea Milelli; Sara Kobbelgaard; Karl Anker Jørgensen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 12031 - 12037
• a: 12.194 ± 0.002 Å
• b: 17.001 ± 0.003 Å
• c: 31.552 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6541 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.117
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1631
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No