Information card for entry 2011893

Structure parameters

• Chemical name: (5S,9S,17S)-9(10\ρightarrow5)-abeo-4,5-dihydroestrene-17-hydroxy-3,10-dione
• Formula: C18 H26 O3
• Calculated formula: C18 H26 O3
• SMILES: O=C1CCC(=O)C[C@@]21CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C
• Title of publication: Two 17-hydroxy-9(10→5)-<i>abeo</i>-estr-4-ene-3,10-diones
• Authors of publication: Pilati, Tullio; Casalone, Gianluigi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 4
• Pages of publication: 495 - 496
• a: 6.5843 ± 0.0005 Å
• b: 10.404 ± 0.0007 Å
• c: 22.3443 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1530.65 ± 0.18 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: 0.0426
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes