Information card for entry 4025115

Structure parameters

• Formula: C14 H17 Cl O4
• Calculated formula: C14 H17 Cl O4
• SMILES: Clc1ccccc1[C@@H](O)CC(=O)CC1OCCCO1
• Title of publication: Asymmetric Direct Aldol Reactions of Acetoacetals Catalyzed by a Simple Chiral Primary Amine
• Authors of publication: Sanzhong Luo; Yupu Qiao; Long Zhang; Jiuyuan Li; Xin Li; Jin-Pei Cheng
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 9521 - 9523
• a: 4.8386 ± 0.001 Å
• b: 10.616 ± 0.002 Å
• c: 27.704 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1423.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.041
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No