Information card for entry 2012604

Structure parameters

• Chemical name: 3-Methoxy-17α-hydroxy-17β-benzylestra-1,3,5(10)-trien-16-one
• Formula: C26 H30 O3
• Calculated formula: C26 H30 O3
• SMILES: O(c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC(=O)[C@]2(O)Cc1ccccc1)C)C
• Title of publication: <small>D</small>-Secoestrone derivatives. VI. 17β-Benzyl-17α-hydroxy-3-methoxyestra-1,3,5(10)-trien-16-one
• Authors of publication: Stanković, Slobodanka; Lazar, Dušan; Medić-Mijačević, Ljubica; Penov-Gaši, Katarina; Sakač, Marija; Andrić, Silvana; Milenko, Bruvo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: o172 - o173
• a: 36.426 ± 0.009 Å
• b: 9.141 ± 0.001 Å
• c: 6.281 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2091.4 ± 0.9 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: 0.055
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No