Information card for entry 2005293

Structure parameters

• Chemical name: trimethyl(10E,12Z)-trans-bicyclo[12.3.0] heptadeca10,12-diene-4,17-dione-1,8,8-tricarboxylate
• Formula: C23 H30 O8
• Calculated formula: C23 H30 O8
• SMILES: COC(=O)C1(CCCC(=O)CC[C@@]2([C@@H](/C=C\C=C\C1)CCC2=O)C(=O)OC)C(=O)OC.COC(=O)C1(CCCC(=O)CC[C@]2([C@H](/C=C\C=C\C1)CCC2=O)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: 13.6059 ± 0.0006 Å
• b: 15.6454 ± 0.0006 Å
• c: 10.684 ± 0.0005 Å
• α: 90°
• β: 95.735 ± 0.004°
• γ: 90°
• Cell volume: 2262.92 ± 0.17 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.152
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for all reflections: 0.1
• Weighted residual factors for significantly intense reflections: 0.077
• Goodness-of-fit parameter for significantly intense reflections: 1.32
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No