Information card for entry 4028743

Structure parameters

• Formula: C15 H22 Br N O3 S
• Calculated formula: C15 H22 Br N O3 S
• SMILES: Brc1ccc(CS(=O)N[C@H](C(=O)OCC)C(C)(C)C)cc1
• Title of publication: Radical Migration-Addition of N-tert-Butanesulfinyl Imines with Organozinc Reagents
• Authors of publication: Wei Huang; Jian-Liang Ye; Wei Zheng; Han-Qing Dong; Bang-Guo Wei
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 11229 - 11237
• a: 11.2067 ± 0.0014 Å
• b: 7.1568 ± 0.0009 Å
• c: 22.836 ± 0.003 Å
• α: 90°
• β: 94.02 ± 0.002°
• γ: 90°
• Cell volume: 1827 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1109
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1373
• Weighted residual factors for all reflections included in the refinement: 0.1504
• Goodness-of-fit parameter for all reflections included in the refinement: 0.827
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No