Information card for entry 4114158

Structure parameters

• Formula: C13 H29 N O2 S
• Calculated formula: C13 H29 N O2 S
• SMILES: S(=O)(N[C@@H](C[C@H](O)CC)C(C)(C)C)C(C)(C)C
• Title of publication: Development and Application of a New General Method for the Asymmetric Synthesis of syn- and anti-1,3-Amino Alcohols
• Authors of publication: Takuya Kochi; Tony P. Tang; Jonathan A. Ellman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 11276 - 11282
• a: 9.389 ± 0.001 Å
• b: 10.8 ± 0.001 Å
• c: 16.087 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1631.2 ± 0.3 ų
• Cell temperature: 134.2 K
• Ambient diffraction temperature: 134.2 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: 0.108
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.712
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No