Information card for entry 4032917

Structure parameters

• Formula: C16 H25 N O3 S
• Calculated formula: C16 H25 N O3 S
• SMILES: S(/N=C(OC)\[C@@H]([C@H](O)c1cc(ccc1)C)C)(=O)C(C)(C)C
• Title of publication: Aldol Reaction of N-tert-Butanesulfinyl Imidates under Basic Conditions for Diastereoselective Synthesis of anti-Aldols.
• Authors of publication: Li, Chun-Tian; Liu, Hui; Xu, Yan-Jun; Lu, Chong-Dao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 20
• Pages of publication: 11253 - 11261
• a: 8.696 ± 0.014 Å
• b: 9.78 ± 0.015 Å
• c: 20.51 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1744 ± 5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.1142
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No