Information card for entry 7155359

Structure parameters

• Formula: C28 H35 Br N2 O7 S
• Calculated formula: C28 H35 Br N2 O7 S
• SMILES: Brc1cccc(c1)[C@H]1C(C(=O)OC)(C(=O)OC)C(=S)N[C@@]21C(=O)N(C)c1c2cccc1.OC(C)C.OC(C)C
• Title of publication: Organocatalyzed enantioselective Michael addition/cyclization cascade reaction of 3-isothiocyanato oxindoles with arylidene malonates.
• Authors of publication: Chowdhury, Raghunath; Kumar, Mukesh; Ghosh, Sunil K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 47
• Pages of publication: 11250 - 11260
• a: 9.05634 ± 0.00018 Å
• b: 11.2038 ± 0.0002 Å
• c: 30.5045 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3095.15 ± 0.1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0622
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No