Information card for entry 2007005

Structure parameters

• Chemical name: (4Z,10E,12Z)-[1R^*^,14S^*^]-1,8,8-Tris(methoxycarbonyl)-5-methyl-3,17- dioxobicyclo[12.3.0]heptadeca-4,10,12-triene
• Formula: C24 H30 O8
• Calculated formula: C24 H30 O8
• SMILES: C1CC(CC=CC=C[C@H]2[C@](CC(=O)C=C1C)(C(=O)CC2)C(=O)OC)(C(=O)OC)C(=O)OC.C1CC(CC=CC=C[C@@H]2[C@@](CC(=O)C=C1C)(C(=O)CC2)C(=O)OC)(C(=O)OC)C(=O)OC
• 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: 7.6575 ± 0.0005 Å
• b: 11.9173 ± 0.0009 Å
• c: 25.561 ± 0.002 Å
• α: 92.44 ± 0.007°
• β: 97.574 ± 0.006°
• γ: 90.558 ± 0.007°
• Cell volume: 2309.9 ± 0.3 ų
• Cell temperature: 293 ± 1 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: 0.0644
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for all reflections: 0.1575
• Weighted residual factors for significantly intense reflections: 0.1375
• Goodness-of-fit parameter for all reflections: 1.1
• Goodness-of-fit parameter for significantly intense reflections: 1.081
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No