Information card for entry 2230007

Structure parameters

• Common name: 17-Deoxoestrone [estra-1,3,5(10)-trien-3-ol]‒methanol (3/1)
• Chemical name: 13-methyl-6,7,8,9,11,12,13,14,15,16- decahydrocyclopenta[<i>a</i>]phenanthren-3-ol‒methanol (3/1)
• Formula: C18.33333 H25.33333 O1.33333
• Calculated formula: C18.3333 H25.3333 O1.33333
• SMILES: Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C.CO
• Title of publication: 17-Deoxoestrone [estra-1,3,5(10)-trien-3-ol]‒methanol (3/1)
• Authors of publication: Ketuly, Kamal Aziz; Hadi, A. Hamid A.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1160 - o1161
• a: 24.3084 ± 0.0016 Å
• b: 7.7235 ± 0.0005 Å
• c: 26.6479 ± 0.0018 Å
• α: 90°
• β: 114.292 ± 0.001°
• γ: 90°
• Cell volume: 4560.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes