Information card for entry 4038224

Structure parameters

• Formula: C12 H13 Br2 N O4
• Calculated formula: C12 H13 Br2 N O4
• SMILES: BrC(Br)(COC)C1(O)N(OC)C(=O)c2c1cccc2
• 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: 12.5491 ± 0.0015 Å
• b: 8.3129 ± 0.0009 Å
• c: 26.875 ± 0.004 Å
• α: 90°
• β: 102.001 ± 0.012°
• γ: 90°
• Cell volume: 2742.3 ± 0.6 ų
• Cell temperature: 298.15 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/c 1
• Hall space group symbol: -I 2yc
• Residual factor for all reflections: 0.0842
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1576
• Weighted residual factors for all reflections included in the refinement: 0.1779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No