Information card for entry 2220425

Structure parameters

• Chemical name: (<i>E</i>)-3-Hydroxy-13-methyl-16-[4-(methylsulfanyl)benzylidene]- 7,8,9,11,12,13,15,16-octahydro-6<i>H</i>-cyclopenta[<i>a</i>]phenanthren- 17(14<i>H</i>)-one
• Formula: C26 H28 O2 S
• Calculated formula: C26 H28 O2 S
• SMILES: CSc1ccc(cc1)/C=C1\C[C@@H]2[C@](C1=O)(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O
• Title of publication: (<i>E</i>)-3-Hydroxy-13-methyl-16-[4-(methylsulfanyl)benzylidene]-7,8,9,11,12,13,15,16-octahydro-6<i>H</i>-cyclopenta[<i>a</i>]phenanthren-17(14<i>H</i>)-one
• Authors of publication: Gunasekaran, B.; Murugan, R.; Narayanan, S. Sriman; Manivannan, V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o73
• a: 11.9654 ± 0.0003 Å
• b: 13.0262 ± 0.0004 Å
• c: 27.9441 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4355.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.085
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes