Information card for entry 2007969

Structure parameters

• Common name: 17-Ethylenedioxyandrosta-1,4-diene-3,6-dione
• Chemical name: 17-Ethylenedioxyandrosta-1,4-diene-3,6-dione
• Formula: C21 H26 O4
• Calculated formula: C21 H26 O4
• SMILES: C1=CC(=O)C=C2C(=O)C[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CCC21OCCO2)C
• Title of publication: 17,17-Ethylenedioxyandrost-4-ene-3,6-dione and 17,17-Ethylenedioxyandrosta-1,4-diene-3,6-dione
• Authors of publication: Addlagatta Anthony; Mariusz Jaskolski; Ashwini Nangia; Gautam R. Desiraju
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 12
• Pages of publication: 1894 - 1898
• a: 9.854 ± 0.002 Å
• b: 10.86 ± 0.002 Å
• c: 16.524 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1768.3 ± 0.6 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: 0.1084
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for all reflections: 0.1158
• Weighted residual factors for significantly intense reflections: 0.0888
• Goodness-of-fit parameter for all reflections: 1.035
• Goodness-of-fit parameter for significantly intense reflections: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No