Information card for entry 7226489

Structure parameters

• Formula: C14 H10 Br N3 O3
• Calculated formula: C14 Br N3 O3
• SMILES: Brc1ccc2N(c3ncccn3)C(OC(=O)C)C(=O)c2c1
• Title of publication: Metal-free regioselective construction of indolin-3-ones via hypervalent iodine oxidation of N-substituted indoles
• Authors of publication: Yang, Chao; Cheng, Guanyun; Huang, Baofu; Xue, Fengtian; Jiang, Chao
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 10.1492 ± 0.0006 Å
• b: 17.5386 ± 0.0011 Å
• c: 7.7817 ± 0.0005 Å
• α: 90°
• β: 105.257 ± 0.002°
• γ: 90°
• Cell volume: 1336.34 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1496
• Weighted residual factors for all reflections included in the refinement: 0.1557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.293
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No