Information card for entry 2236285

Structure parameters

• Chemical name: Hexamethyl 13,14-dioxapentacyclo[8.2.1.1^4,7^.0^2,9^.0^3,8^]tetradeca- 5,11-diene-1,4,5,6,11,12-hexacarboxylate
• Formula: C24 H24 O14
• Calculated formula: C24 H24 O14
• SMILES: COC(=O)C1=C(C(=O)OC)[C@@]2(O[C@H]1[C@H]1[C@@H]3[C@@H]4O[C@]([C@@H]3[C@@H]21)(C(=C4C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC.COC(=O)C1=C(C(=O)OC)[C@]2(O[C@@H]1[C@@H]1[C@H]3[C@H]4O[C@@]([C@H]3[C@H]21)(C(=C4C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC
• Title of publication: Hexamethyl 13,14-dioxapentacyclo[8.2.1.1^4,7^.0^2,9^.0^3,8^]tetradeca-5,11-diene-1,4,5,6,11,12-hexacarboxylate
• 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: o2963
• a: 25.1309 ± 0.0018 Å
• b: 10.084 ± 0.0007 Å
• c: 9.5922 ± 0.0007 Å
• α: 90°
• β: 95.43 ± 0.002°
• γ: 90°
• Cell volume: 2419.9 ± 0.3 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes