Information card for entry 2205478

Structure parameters

• Chemical name: (±)-1,8,8-Trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
• Formula: C10 H14 O3
• Calculated formula: C10 H14 O3
• SMILES: [C@@]12(C(=O)OC(=O)[C@H](CC1)C2(C)C)C.[C@]12(C(=O)OC(=O)[C@@H](CC1)C2(C)C)C
• Title of publication: Low-temperature (110K) single-crystal neutron diffraction study of (±)-camphoric anhydride
• Authors of publication: Kgomo, Ditebogo B.; Levendis, Demetrius C.; Gukasov, Arsen; Cousson, Alain; Schöning, Ludwig F. R.; Venter, Andrew M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o1141 - o1143
• a: 6.5001 ± 0.0008 Å
• b: 11.5624 ± 0.0014 Å
• c: 12.7093 ± 0.0015 Å
• α: 90°
• β: 92.179 ± 0.002°
• γ: 90°
• Cell volume: 954.5 ± 0.2 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for all reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.0566
• Weighted residual factors for all reflections included in the refinement: 0.0566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1006
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 0.833 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes