Information card for entry 2240832

Structure parameters

• Chemical name: 16-Hydroxy-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-4,5,6,9,10,11,12,13,14,15,16,17-dodecahydro-1<i>H</i>-cyclopenta[<i>a</i>]phenanthren-3(2<i>H</i>)-one
• Formula: C30 H48 O2
• Calculated formula: C30 H48 O2
• SMILES: O=C1CC[C@@]2([C@@H](C1(C)C)CC=C1[C@H]2CC[C@]2([C@]1(C[C@@H](O)[C@@H]2[C@@H](C)CCC=C(C)C)C)C)C
• Title of publication: Crystal structure of 16-hydroxy-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-4,5,6,9,10,11,12,13,14,15,16,17-dodecahydro-1<i>H</i>-cyclopenta[<i>a</i>]phenanthren-3(2<i>H</i>)-one
• Authors of publication: Ge, Jun-Jun; Chen, Pian; Ye, Xiao-Xia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• Pages of publication: o464 - o465
• a: 12.436 ± 0.007 Å
• b: 13.571 ± 0.007 Å
• c: 16.159 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2727 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.081
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1742
• Weighted residual factors for all reflections included in the refinement: 0.1976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes