Information card for entry 4032916

Structure parameters

• Formula: C19 H29 N O3 S
• Calculated formula: C19 H29 N O3 S
• SMILES: S(/N=C(/OC)[C@H](c1ccccc1)C1(O)CCCCC1)(=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: 10.935 ± 0.003 Å
• b: 15.723 ± 0.004 Å
• c: 12.065 ± 0.003 Å
• α: 90°
• β: 109.012 ± 0.003°
• γ: 90°
• Cell volume: 1961.2 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1237
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No