Information card for entry 2220916

Structure parameters

• Chemical name: Dimethyl 4,4-diacetylheptanedioate
• Formula: C13 H20 O6
• Calculated formula: C13 H20 O6
• SMILES: O(C)C(=O)CCC(CCC(=O)OC)(C(=O)C)C(=O)C
• Title of publication: Dimethyl 4,4-diacetylheptanedioate
• Authors of publication: Zhuang, Ling-hua; Wang, Guo-wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o220
• a: 11.402 ± 0.002 Å
• b: 8.691 ± 0.0017 Å
• c: 14.845 ± 0.003 Å
• α: 90°
• β: 107.35 ± 0.03°
• γ: 90°
• Cell volume: 1404.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0921
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1633
• Weighted residual factors for all reflections included in the refinement: 0.202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes