Information card for entry 1519511

Structure parameters

• Formula: C8 H12 O4
• Calculated formula: C8 H12 O4
• SMILES: CC1(C)O[C@@H]2[C@@H]([C@@H]3O[C@H]2CO3)O1
• Title of publication: 4,4-Dimethyl-2,5,8,10-tetraoxatricyclodecane
• Authors of publication: Hursthouse, Michael B.; Brown, P. M.; Murphy, Patrick J.; Light, Mark E.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2002
• Pages of publication: 32
• a: 8.1183 ± 0.0007 Å
• b: 5.928 ± 0.0005 Å
• c: 9.0398 ± 0.0007 Å
• α: 90°
• β: 113 ± 0.007°
• γ: 90°
• Cell volume: 400.46 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No