Information card for entry 1505850

Structure parameters

• Formula: C10 H12 O4 S
• Calculated formula: C10 H12 O4 S
• SMILES: s1cccc1[C@](O)(CC(=O)C)C(=O)OC
• Title of publication: Design of highly enantioselective organocatalysts based on molecular recognition.
• Authors of publication: Tang, Zhuo; Cun, Lin-Feng; Cui, Xin; Mi, Ai-Qiao; Jiang, Yao-Zhong; Gong, Liu-Zhu
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 7
• Pages of publication: 1263 - 1266
• a: 7.553 ± 0.001 Å
• b: 10.746 ± 0.002 Å
• c: 13.435 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1090.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0478
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No