Information card for entry 2236283

Structure parameters

• Chemical name: Tetramethyl 1,4-dimethyl-13,14-dioxapentacyclo[8.2.1.1^4,7^.0^2,9^.0^3,8^]tetradeca- 5,11-diene-5,6,11,12-tetracarboxylate
• Formula: C22 H24 O10
• Calculated formula: C22 H24 O10
• SMILES: COC(C1[C@@H]2O[C@](C=1C(OC)=O)([C@@H]1[C@H]2[C@H]2[C@@H]3C(C(=O)OC)=C([C@]([C@@H]12)(O3)C)C(OC)=O)C)=O.COC(C1[C@H]2O[C@@](C=1C(OC)=O)([C@H]1[C@@H]2[C@@H]2[C@H]3C(C(=O)OC)=C([C@@]([C@H]12)(O3)C)C(OC)=O)C)=O
• Title of publication: Tetramethyl 1,4-dimethyl-13,14-dioxapentacyclo[8.2.1.1^4,7^.0^2,9^.0^3,8^]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate
• Authors of publication: Lough, Alan J.; Jack, Kelsey; Tam, William
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o2961
• a: 11.517 ± 0.0014 Å
• b: 13.9586 ± 0.0015 Å
• c: 26.413 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4246.2 ± 0.8 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes