Information card for entry 4038223

Structure parameters

• Formula: C22 H16 Br N O3
• Calculated formula: C22 H16 Br N O3
• SMILES: Brc1ccc(N2C(=O)c3ccccc3[C@@]2(O)C(=O)c2cc(ccc2)C)cc1
• 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: 6.6852 ± 0.0007 Å
• b: 15.879 ± 0.0018 Å
• c: 17.665 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1875.2 ± 0.5 ų
• Cell temperature: 298.15 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1651
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1417
• Weighted residual factors for all reflections included in the refinement: 0.1905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No