Information card for entry 4518612

Structure parameters

• Formula: C14 H15 Br O4 S
• Calculated formula: C14 H15 Br O4 S
• Title of publication: Catalyst-Controlled Regiodivergent Synthesis of 1- and 3-Thiosugars with High Stereoselectivity and Chemoselectivity
• Authors of publication: Liu, Yuexin; Jiao, Yang; Luo, Huajun; Huang, Nianyu; Lai, Mengnan; Zou, Kun; Yao, Hui
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 5287 - 5293
• a: 12.4647 ± 0.0009 Å
• b: 5.1138 ± 0.0004 Å
• c: 23.6809 ± 0.0016 Å
• α: 90°
• β: 101.514 ± 0.007°
• γ: 90°
• Cell volume: 1479.09 ± 0.19 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0834
• Residual factor for significantly intense reflections: 0.0799
• Weighted residual factors for significantly intense reflections: 0.2512
• Weighted residual factors for all reflections included in the refinement: 0.253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No