Information card for entry 4037201

Structure parameters

• Formula: C21 H20 Br N O3
• Calculated formula: C21 H20 Br N O3
• SMILES: Brc1ccc2N(C(=O)[C@@](c2c1)(C)[C@H](c1ccccc1)C(=C)C(=O)OC)C.Brc1ccc2N(C(=O)[C@](c2c1)(C)[C@@H](c1ccccc1)C(=C)C(=O)OC)C
• Title of publication: Pd(II)/β-ICD-Cocatalyzed Asymmetric Route to Oxindole Scaffold via Cascade Reaction of Diazoacetamides and MBH-Carbonates.
• Authors of publication: Yang, Yang; Ma, Chaoqun; Thumar, Nilesh J.; Hu, Wenhao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 18
• Pages of publication: 8537 - 8543
• a: 9.4241 ± 0.0003 Å
• b: 10.3964 ± 0.0003 Å
• c: 10.5946 ± 0.0003 Å
• α: 68.361 ± 0.001°
• β: 78.531 ± 0.001°
• γ: 83.62 ± 0.001°
• Cell volume: 944.79 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No