Information card for entry 2007006

Structure parameters

• Chemical name: rac-(5Z,11Z,13Z)-1,8,8-Tris(methoxycarbonyl)-5-methyl-3,17- dioxobicyclo[12.3.0]heptadeca-5,11,13-triene
• Formula: C24 H30 O8
• Calculated formula: C24 H29.97 O8
• SMILES: COC(C1(CC/C=C\C=C2/CCC(C2(CC(C/C(=C\C1)C)=O)C(OC)=O)=O)C(OC)=O)=O
• Title of publication: Crystallographic Evidence of [1,5]Prototropic Shifts Occurring upon Transannular Diels‒Alder Reaction of a 14-Membered Macrocycle leading to a 5α-Steroid Skeleton
• Authors of publication: Drouin, Marc; Couturier, Michel; Deslongchamps, Pierre
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 2
• Pages of publication: 256 - 261
• a: 9.1783 ± 0.001 Å
• b: 10.5526 ± 0.0013 Å
• c: 13.657 ± 0.002 Å
• α: 108.201 ± 0.01°
• β: 101.221 ± 0.009°
• γ: 98.791 ± 0.009°
• Cell volume: 1199.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 1 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: 0.0555
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for all reflections: 0.1551
• Weighted residual factors for significantly intense reflections: 0.1453
• Goodness-of-fit parameter for all reflections: 0.997
• Goodness-of-fit parameter for significantly intense reflections: 1.079
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No