Information card for entry 7158690

Structure parameters

• Formula: C15 H11 Br O3
• Calculated formula: C15 H11 Br O3
• SMILES: Brc1ccc([C@H](O)[C@@H]2OC(=O)c3c2cccc3)cc1.Brc1ccc([C@@H](O)[C@H]2OC(=O)c3c2cccc3)cc1
• Title of publication: Electrochemical 5-exo-dig aza-cyclization of 2-alkynylbenzamides toward 3-hydroxyisoindolinone derivatives
• Authors of publication: Zhaojiang, Shi; Li, Nan; Wang, Wei-Zhen; Lu, Hao-Kuan; Yuan, Yaofeng; Li, Zhen; Ye, Ke-Yin
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 6.887 ± 0.0004 Å
• b: 8.0452 ± 0.0006 Å
• c: 12.486 ± 0.001 Å
• α: 91.227 ± 0.003°
• β: 91.751 ± 0.003°
• γ: 113.005 ± 0.002°
• Cell volume: 636.08 ± 0.08 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1005
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No