Information card for entry 4035133

Structure parameters

• Formula: C22 H25 N O2 S2
• Calculated formula: C22 H25 N O2 S2
• SMILES: S(=O)(/N=C(/OC)[C@H](Sc1ccccc1)CC#Cc1ccccc1)C(C)(C)C
• Title of publication: Diastereoselective α-Sulfenylation of N- tert-Butanesulfinyl Imidates.
• Authors of publication: Niu, Sheng-Tong; Liu, Hui; Xu, Yan-Jun; Lu, Chong-Dao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 17
• Pages of publication: 10580 - 10588
• a: 9.8225 ± 0.0003 Å
• b: 13.8254 ± 0.0005 Å
• c: 15.3324 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2082.14 ± 0.12 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0351
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No