Information card for entry 4028949

Structure parameters

• Formula: C17 H14 Br N O6 S
• Calculated formula: C17 H14 Br N O6 S
• SMILES: Brc1ccc(S(=O)(=O)/C=C\[C@@H](OC(=O)c2ccc(N(=O)=O)cc2)C)cc1
• Title of publication: Highly Regio- and Stereoselective Oxidative Hydroacetoxylation of 1,2-Allenylic Sulfoxides via a Different Mechanism
• Authors of publication: Zhou, Chao; Fang, Zhao; Fu, Chunling; Ma, Shengming
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Journal issue: 7
• Pages of publication: 2887 - 2890
• a: 6.7518 ± 0.0003 Å
• b: 17.3942 ± 0.0007 Å
• c: 31.4299 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3691.2 ± 0.3 ų
• Cell temperature: 296 ± 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: 0.0569
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4024432
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No