Information card for entry 2004441

Structure parameters

• Chemical name: Methyl(2E,10E)-trans-bicyclo[12.3.0]heptadeca-7-ylidene-10-methyl-2,10-diene- 4,17-dione-1-carboxylate.
• Formula: C21 H28 O4
• Calculated formula: C21 H28 O4
• SMILES: COC(=O)[C@@]12/C=C/C(=O)CCC(=C)CC/C(=C/CC[C@H]1CCC2=O)C.COC(=O)[C@]12/C=C/C(=O)CCC(=C)CC/C(=C/CC[C@@H]1CCC2=O)C
• Title of publication: 14-Membered Macrocycles: Methyl <i>trans</i>-(10<i>E</i>)-5-Methyl-8-methylene-11,15-dioxobicyclo[12.3.0]heptadec-4-ene-14-carboxylate, (I), and Methyl <i>trans</i>-(2<i>E</i>,10<i>E</i>)-10-Methyl-7-methylene-4,17-dioxobicyclo[12.3.0]heptadeca-2,10-diene-1-carboxylate, (II)
• Authors of publication: Drouin, M.; Berthiaume, G.; Deslongchamps, P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 1
• Pages of publication: 107 - 110
• a: 9.5791 ± 0.0013 Å
• b: 9.883 ± 0.003 Å
• c: 12.2588 ± 0.0012 Å
• α: 73.344 ± 0.017°
• β: 68.083 ± 0.017°
• γ: 64.29 ± 0.018°
• Cell volume: 959.2 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for all reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.083
• Goodness-of-fit parameter for significantly intense reflections: 4.83
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MolybdenumKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No