Information card for entry 2226137

Structure parameters

• Common name: 5,22-Stigmastadien-3β-yl <i>p</i>-toluenesulfonate
• Chemical name: (3<i>S</i>,8<i>S</i>,9<i>S</i>,10<i>R</i>,13<i>R</i>,14<i>S</i>,17<i>R</i>)- 17-[(<i>E</i>,2<i>R</i>,5<i>S</i>)-5-ethyl-6-methylhept-3-en-2-yl]-10,13- dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1<i>H</i>- cyclopenta[<i>a</i>]phenanthren-3-yl <i>p</i>-toluenesulfonate
• Formula: C36 H54 O3 S
• Calculated formula: C36 H54 O3 S
• SMILES: CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)c1ccc(cc1)C)C
• Title of publication: 5,22-Stigmastadien-3β-yl <i>p</i>-toluenesulfonate
• Authors of publication: Ketuly, Kamal Aziz; Hadi, A. Hamid A.; Khaledi, Hamid; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1336
• a: 7.0361 ± 0.0001 Å
• b: 11.235 ± 0.0001 Å
• c: 21.155 ± 0.0002 Å
• α: 90.777 ± 0.001°
• β: 96.166 ± 0.001°
• γ: 101.153 ± 0.001°
• Cell volume: 1630.23 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes