Information card for entry 7105314

Structure parameters

• Formula: C22 H25 Br N2 O3 S
• Calculated formula: C22 H25 Br N2 O3 S
• SMILES: Brc1c(c2[nH]c3c(c2[C@H](NS(=O)C(C)(C)C)C(=O)OCC)cccc3)cccc1
• 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: 10.7973 ± 0.0014 Å
• b: 14.288 ± 0.0018 Å
• c: 15.311 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2362 ± 0.5 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: 0.1533
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.194
• Weighted residual factors for all reflections included in the refinement: 0.229
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No