Information card for entry 4027630

Structure parameters

• Formula: C15 H11 F2 N O Se
• Calculated formula: C15 H11 F2 N O Se
• SMILES: [Se]1N(C(=O)c2c1cc(F)c(F)c2)[C@H](C)c1ccccc1
• 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: 10.4087 ± 0.0004 Å
• b: 11.763 ± 0.0003 Å
• c: 22.0902 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2704.67 ± 0.15 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0449
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0534
• Weighted residual factors for all reflections included in the refinement: 0.0563
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No