Information card for entry 2243225

Structure parameters

• Chemical name: 2,2,5-Trimethyl-1,3-dioxane-5-carboxylic anhydride
• Formula: C16 H26 O7
• Calculated formula: C16 H26 O7
• SMILES: O(C(=O)C1(COC(OC1)(C)C)C)C(=O)C1(COC(OC1)(C)C)C
• Title of publication: Syntheses and crystal structures of 2,2,5-trimethyl-1,3-dioxane-5-carboxylic acid and 2,2,5-trimethyl-1,3-dioxane-5-carboxylic anhydride
• Authors of publication: Giesen, Joseph A.; Grayson, Scott M.; Mague, Joel T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 1
• Pages of publication: 86 - 90
• a: 10.355 ± 0.004 Å
• b: 11.928 ± 0.005 Å
• c: 14.496 ± 0.006 Å
• α: 73.128 ± 0.005°
• β: 84.9 ± 0.005°
• γ: 89.499 ± 0.006°
• Cell volume: 1706.3 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.046
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes