Information card for entry 2005292

Structure parameters

• Chemical name: trimethyl(10E,12E)-cis-bicyclo[12.3.0] heptadeca10,12-diene-4,17-dione-1,8,8-tricarboxylate
• Formula: C23 H30 O8
• Calculated formula: C23 H30 O8
• SMILES: C1(C/C=C/C=C/[C@@H]2[C@](CCC(=O)CCC1)(C(=O)CC2)C(=O)OC)(C(=O)OC)C(=O)OC
• Title of publication: Two 14-Membered Macrocycles with <i>trans</i>-<i>trans</i> and <i>trans</i>-<i>cis</i> Dienes. Trimethyl (2<i>E</i>,4<i>E</i>)-<i>cis</i>- and Trimethyl (2<i>Z</i>,4<i>E</i>)-<i>trans</i>-11,15-Dioxobicyclo[12.3.0]heptadeca-2,4-diene-7,7,14-tricarboxylate
• Authors of publication: Drouin, M.; Couturier, M.; Crevisy, C.; Dory, Y. L.; Deslongchamps, P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 8
• Pages of publication: 2084 - 2087
• a: 9.8355 ± 0.0004 Å
• b: 8.2688 ± 0.0004 Å
• c: 14.7126 ± 0.0008 Å
• α: 90°
• β: 107.567 ± 0.004°
• γ: 90°
• Cell volume: 1140.74 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0505
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for all reflections: 0.1121
• Weighted residual factors for significantly intense reflections: 0.1055
• Goodness-of-fit parameter for all reflections: 1.049
• Goodness-of-fit parameter for significantly intense reflections: 1.101
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No