Information card for entry 4023110

Structure parameters

• Formula: C12 H13 N O5
• Calculated formula: C12 H13 N O5
• SMILES: O1C(=O)[C@](O)(Cc2c(N(=O)=O)cccc2)C[C@H]1C
• 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: 5.63 ± 0.003 Å
• b: 6.028 ± 0.003 Å
• c: 17.632 ± 0.01 Å
• α: 90°
• β: 92.56 ± 0.002°
• γ: 90°
• Cell volume: 597.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 0.52
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No