Information card for entry 2201223

Structure parameters

• Chemical name: 4,4-Dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.0^2,6^]decane
• Formula: C8 H12 O4
• Calculated formula: C8 H12 O4
• SMILES: [C@@H]12[C@@H]3OC(O[C@@H]3[C@@H](OC1)O2)(C)C
• Title of publication: 4,4-Dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.0^2,6^]decane
• Authors of publication: Light, Mark E.; Murphy, Patrick J.; Brown, Paul M.; Hursthouse, Michael B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 5
• Pages of publication: o560 - o561
• 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: 0.052
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes