Information card for entry 4117764

Structure parameters

• Formula: C17 H13 N O3 S
• Calculated formula: C17 H13 N O3 S
• SMILES: S(=O)(=O)(n1c(=O)cccc1)/C=C/c1cc2ccccc2cc1
• Title of publication: From Olefination to Alkylation: In-Situ Halogenation of Julia-Kocienski Intermediates Leading to Formal Nucleophilic Iodo- and Bromodifluoromethylation of Carbonyl Compounds
• Authors of publication: Yanchuan Zhao; Bing Gao; Jinbo Hu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 5790 - 5793
• a: 15.9468 ± 0.0008 Å
• b: 6.0282 ± 0.0004 Å
• c: 15.2252 ± 0.0008 Å
• α: 90°
• β: 91.641 ± 0.004°
• γ: 90°
• Cell volume: 1463.01 ± 0.14 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• 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: 0.1023
• Residual factor for significantly intense reflections: 0.0821
• Weighted residual factors for significantly intense reflections: 0.2135
• Weighted residual factors for all reflections included in the refinement: 0.2361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No