Information card for entry 2006664

Structure parameters

• Chemical name: rac-3,3-bis(carbomethoxy)-18-methoxy-18-oxo-5β,9β,10α-androst-6-en-17-one
• Formula: C24 H32 O7
• Calculated formula: C24 H32 O7
• Title of publication: Diastereoselectivity in the Transannular Diels‒Alder Reaction of a <i>trans</i>-<i>trans</i>-<i>trans</i> 14-Membered Macrocycle Leading to Steroids
• Authors of publication: Drouin, Marc; Couturier, Michel; Pierre Deslongchamps
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 11
• Pages of publication: 1698 - 1701
• a: 7.278 ± 0.004 Å
• b: 12.199 ± 0.002 Å
• c: 24.494 ± 0.007 Å
• α: 90°
• β: 91.89 ± 0.03°
• γ: 90°
• Cell volume: 2173.5 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections: 0.179
• Weighted residual factors for significantly intense reflections: 0.1749
• Goodness-of-fit parameter for all reflections: 1.062
• Goodness-of-fit parameter for significantly intense reflections: 1.068
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CopperKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No