Information card for entry 2007007

Structure parameters

• Chemical name: rac-3,3-Bis(methoxycarbonyl)-18-oxo-5α,9β-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
• 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: 8.0693 ± 0.0009 Å
• b: 10.9292 ± 0.0005 Å
• c: 24.951 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2200.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0489
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for all reflections: 0.1162
• Weighted residual factors for significantly intense reflections: 0.1161
• Goodness-of-fit parameter for all reflections: 1.253
• Goodness-of-fit parameter for significantly intense reflections: 1.255
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No