Information card for entry 4038226

Structure parameters

• Formula: C14 H16 Br2 O3
• Calculated formula: C14 H16 Br2 O3
• SMILES: BrC(Br)(C(=O)c1c(C(=O)OC)cccc1)C(C)(C)C
• 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: 14.7062 ± 0.0005 Å
• b: 7.5665 ± 0.0003 Å
• c: 14.5836 ± 0.0005 Å
• α: 90°
• β: 113.948 ± 0.001°
• γ: 90°
• Cell volume: 1483.08 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 172.7 K
• Number of distinct elements: 4
• 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: 0.0214
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0516
• Weighted residual factors for all reflections included in the refinement: 0.0518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No