Information card for entry 7105315

Structure parameters

• Formula: C16 H21 Br N2 O3 S
• Calculated formula: C16 H21 Br N2 O3 S
• SMILES: Brc1cc2c([C@H](NS(=O)C(C)(C)C)C(=O)OCC)c[nH]c2cc1
• Title of publication: Highly diastereoselective Friedel-Crafts reaction of indoles with an N-tert-butanesulfinylimino ester: an efficient and practical approach to enantiomerically enriched alpha-(3-indolyl)glycines.
• Authors of publication: Ji, Du-Ming; Xu, Ming-Hua
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 9
• Pages of publication: 1550 - 1552
• a: 9.3558 ± 0.0014 Å
• b: 9.4206 ± 0.0014 Å
• c: 10.693 ± 0.0016 Å
• α: 90°
• β: 99.473 ± 0.003°
• γ: 90°
• Cell volume: 929.6 ± 0.2 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: 0.0595
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No