Information card for entry 4023109

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: Asymmetric Organocatalytic Direct Aldol Reactions of Ketones with α-Keto Acids and Their Application to the Synthesis of 2-Hydroxy-γ-butyrolactones
• Authors of publication: Xiao-Ying Xu; Zhuo Tang; Yan-Zhao Wang; Shi-Wei Luo; Lin-Feng Cun; Liu-Zhu Gong
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 9905 - 9913
• 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 ± 0.25 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