Information card for entry 4027113

Structure parameters

• Formula: C20 H23 Br N2 O2 S
• Calculated formula: C20 H23 Br N2 O2 S
• SMILES: Brc1c2[C@@](C(=O)N(c2ccc1)Cc1ccccc1)(C)NS(C(C)(C)C)=O
• Title of publication: Zinc-Mediated Diastereoselective Synthesis of 3-Amino Oxindoles by Addition of Methyl and Terminal Alkynes to N-tert-Butanesulfinyl Ketimines
• Authors of publication: Wenjin Yan; Dong Wang; Jingchao Feng; Peng Li; Rui Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 3311 - 3317
• a: 9.959 ± 0.003 Å
• b: 10.162 ± 0.003 Å
• c: 20.434 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2068 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.1614
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.1967
• Weighted residual factors for all reflections included in the refinement: 0.2529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No