Information card for entry 2229326

Structure parameters

• Chemical name: 2-Methyl-6-(4,4,10,13,14-pentamethyl-3-oxo-2,3,4,5,6,7,10,11,12,13,14,15,16,17- tetradecahydro-1<i>H</i>-cyclopenta[<i>a</i>]phenanthren-17-yl)hept-2-enoic acid
• Formula: C30 H46 O3
• Calculated formula: C30 H46 O3
• SMILES: O=C1C([C@H]2[C@](CC1)(C1=C(CC2)[C@@]2([C@@](CC1)([C@@H](CC2)[C@H](CC/C=C(C(=O)O)/C)C)C)C)C)(C)C
• Title of publication: 2-Methyl-6-(4,4,10,13,14-pentamethyl-3-oxo-2,3,4,5,6,7,10,11,12,13,14,15,16,17-tetradecahydro-1<i>H</i>-cyclopenta[<i>a</i>]phenanthren-17-yl)hept-2-enoic acid
• Authors of publication: Arfan, Mohammad; Rauf, Abdur; Tahir, M. Nawaz; Ali, Mumtaz; Uddin, Ghias
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o711
• a: 13.3167 ± 0.0006 Å
• b: 13.3167 ± 0.0006 Å
• c: 31.1595 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5525.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.1016
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1582
• Weighted residual factors for all reflections included in the refinement: 0.1859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes