Information card for entry 2201914

Structure parameters

• Common name: Cineolic acid
• Chemical name: tetrahydro-2,6,6-trimethyl-1,4-pyran-2,5-dicarboxylic acid
• Formula: C10 H16 O5
• Calculated formula: C10 H16 O5
• SMILES: O1[C@](CC[C@@H](C1(C)C)C(=O)O)(C)C(=O)O.O1[C@@](CC[C@H](C1(C)C)C(=O)O)(C)C(=O)O
• Title of publication: Tetrahydro-2,6,6-trimethyl-1,4-pyran-2,5-dicarboxylic acid (cineolic acid)
• Authors of publication: Barnes, John C.; Weakley, Timothy J.R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 5
• Pages of publication: o728 - o730
• a: 6.4737 ± 0.0003 Å
• b: 6.5302 ± 0.0003 Å
• c: 13.8836 ± 0.0006 Å
• α: 86.935 ± 0.003°
• β: 88.987 ± 0.003°
• γ: 64.078 ± 0.003°
• Cell volume: 527.11 ± 0.04 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: 0.038
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes