Information card for entry 2243224

Structure parameters

• Chemical name: 2,2,5-Trimethyl-1,3-dioxane-5-carboxylic acid
• Formula: C8 H14 O4
• Calculated formula: C8 H14 O4
• SMILES: O=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: 16.9457 ± 0.0008 Å
• b: 9.6453 ± 0.0005 Å
• c: 12.1052 ± 0.0006 Å
• α: 90°
• β: 116.986 ± 0.001°
• γ: 90°
• Cell volume: 1763.12 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1131
• 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: Yes