Information card for entry 4027631

Structure parameters

• Formula: C10 H9 Br O2
• Calculated formula: C10 H9 Br O2
• SMILES: Br[C@H]1CC(=O)O[C@@H]1c1ccccc1.Br[C@@H]1CC(=O)O[C@H]1c1ccccc1
• Title of publication: Isoselenazolones as Catalysts for the Activation of Bromine: Bromolactonization of Alkenoic Acids and Oxidation of Alcohols
• Authors of publication: Shah Jaimin Balkrishna; Ch Durga Prasad; Piyush Panini; Michael R. Detty; Deepak Chopra; Sangit Kumar
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 9541 - 9552
• a: 9.0384 ± 0.0003 Å
• b: 7.883 ± 0.0003 Å
• c: 27.4231 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1953.89 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0987
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No