Information card for entry 4038225

Structure parameters

• Formula: C11 H11 Br2 N O4
• Calculated formula: C11 H11 Br2 N O4
• SMILES: BrC(Br)(C1(O)N(OC)C(=O)c2c1cccc2)CO
• Title of publication: Synthesis of 3-Hydroxyisoindolin-1-ones Through 1, 4-Dioxane-Mediated Hydroxylhydrative aza-Cyclization of 2-Alkynylbenzamide in Water.
• Authors of publication: Liu, Renzhi; Yang, Min; Xie, Wenlin; Dong, Wenbi; Zhou, Hongwei; Yadav, Sarita; Potkin, Vladimir Ivanovich; Qiu, Guanyinsheng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 14.974 ± 0.003 Å
• b: 6.769 ± 0.0006 Å
• c: 14.617 ± 0.002 Å
• α: 90°
• β: 117.79 ± 0.02°
• γ: 90°
• Cell volume: 1310.7 ± 0.4 ų
• Cell temperature: 298.15 K
• Ambient diffraction temperature: 298.15 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: 0.1513
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No