Information card for entry 1505851

Structure parameters

• Formula: C14 H16 O4
• Calculated formula: C14 H16 O4
• SMILES: O[C@]([C@@H]1C(=O)CCC1)(c1ccccc1)C(=O)OC.O[C@@]([C@H]1C(=O)CCC1)(c1ccccc1)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: 5.814 ± 0.001 Å
• b: 13.696 ± 0.002 Å
• c: 16.114 ± 0.002 Å
• α: 90°
• β: 95.25 ± 0.01°
• γ: 90°
• Cell volume: 1277.8 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No