Information card for entry 4513958

Structure parameters

• Formula: C16 H15 Br O4 S
• Calculated formula: C16 H15 Br O4 S
• SMILES: Brc1ccsc1C(=O)O[C@@H](C(=O)OC(C)C)c1ccccc1
• Title of publication: Asymmetric Catalytic Insertion of α-Diazo Carbonyl Compounds into O‒H Bonds of Carboxylic Acids
• Authors of publication: Tan, Fei; Liu, Xiaohua; Hao, Xiaoyu; Tang, Yu; Lin, Lili; Feng, Xiaoming
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Pages of publication: 6930
• a: 8.8773 ± 0.0008 Å
• b: 7.1193 ± 0.0004 Å
• c: 14.0576 ± 0.0011 Å
• α: 90°
• β: 103.929 ± 0.008°
• γ: 90°
• Cell volume: 862.32 ± 0.12 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295.15 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No