Information card for entry 1504588

Structure parameters

• Formula: C17 H24 Br N O3 S
• Calculated formula: C17 H24 Br N O3 S
• SMILES: Brc1cc([C@@H](NS(=O)C(C)(C)C)CC=C)c(cc1)C(=O)OCC
• Title of publication: Remarkable salt effect on In-mediated allylation of N-tert-butanesulfinyl imines in aqueous media: highly practical asymmetric synthesis of chiral homoallylic amines and isoindolinones.
• Authors of publication: Sun, Xing-Wen; Liu, Min; Xu, Ming-Hua; Lin, Guo-Qiang
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 1259 - 1262
• a: 8.9648 ± 0.001 Å
• b: 9.3633 ± 0.0011 Å
• c: 24.021 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2016.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1008
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No