Information card for entry 2004489

Structure parameters

• Chemical name: dimethyl 2,2,6,6-tetramethyl-4-oxa-3,5-dioxoheptanedioate
• Formula: C12 H18 O7
• Calculated formula: C12 H18 O7
• SMILES: COC(=O)C(C(=O)OC(=O)C(C(=O)OC)(C)C)(C)C
• Title of publication: Dimethyl 2,2,6,6-Tetramethyl-3,5-dioxo-4-oxaheptanedioate
• Authors of publication: Graham, J. E.; Bunce, R. A.; Holt, E. M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 2
• Pages of publication: 436 - 438
• a: 8.052 ± 0.002 Å
• b: 9.627 ± 0.003 Å
• c: 10.017 ± 0.003 Å
• α: 72.38 ± 0.02°
• β: 73.2 ± 0.02°
• γ: 88.54 ± 0.02°
• Cell volume: 706.8 ± 0.4 ų
• Cell temperature: 301 K
• Ambient diffraction temperature: 301 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for all reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.0516
• Goodness-of-fit parameter for significantly intense reflections: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No