Information card for entry 7154319

Structure parameters

• Common name: 20120034
• Formula: C42 H39 Br N3 O3 S
• Calculated formula: C42 H39 Br N3 O6 S
• SMILES: Brc1cc2c(c([C@]3(C(=O)N(C(c4ccc(OC)cc4)(c4ccccc4)c4ccc(cc4)OC)c4c3cccc4)NS(C(C)(C)C)=O)cn2C)cc1.O.O
• Title of publication: A highly diastereoselective Friedel-Crafts reaction of indoles with isatin-derived N-sulfinyl ketimines towards the efficient synthesis of chiral tetrasubstituted 3-indolyl-3-aminooxindoles.
• Authors of publication: Chen, Jian-Ping; Chen, Wen-Wen; Li, Yi; Xu, Ming-Hua
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 11
• Pages of publication: 3363 - 3370
• a: 11.085 ± 0.003 Å
• b: 11.91 ± 0.003 Å
• c: 15.798 ± 0.004 Å
• α: 90°
• β: 103.025 ± 0.018°
• γ: 90°
• Cell volume: 2032 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1925
• Residual factor for significantly intense reflections: 0.0992
• Weighted residual factors for significantly intense reflections: 0.2484
• Weighted residual factors for all reflections included in the refinement: 0.333
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No