Information card for entry 2007008

Structure parameters

• Chemical name: rac-3,3-Bis(methoxycarbonyl)-18-oxo-5α-androst-6-en-11,17-dione
• Formula: C24 H30 O8
• Calculated formula: C24 H30 O8
• SMILES: C1CC(C[C@H]2C=C[C@H]3[C@H]([C@]12C)C(=O)C[C@@]1([C@@H]3CCC1=O)C(=O)OC)(C(=O)OC)C(=O)OC.C1CC(C[C@@H]2C=C[C@@H]3[C@@H]([C@@]12C)C(=O)C[C@]1([C@H]3CCC1=O)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: 6.9986 ± 0.0004 Å
• b: 12.1754 ± 0.0006 Å
• c: 53.584 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4565.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 1 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections: 0.1832
• Weighted residual factors for significantly intense reflections: 0.1641
• Goodness-of-fit parameter for all reflections: 1.055
• Goodness-of-fit parameter for significantly intense reflections: 1.12
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No