Information card for entry 2227491

Structure parameters

• Common name: 3-Methyl-5α-cholest-2-ene
• Chemical name: (1<i>S</i>,2<i>S</i>,7<i>R</i>,10<i>R</i>,11<i>R</i>,14<i>R</i>,15<i>R</i>)- 2,5,10,15-tetramethyl-14-[(2<i>R</i>)-6-methylheptan-2- yl]tetracyclo[8.7.0.0^2,7^.0^11,15^]heptadec-4-ene
• Formula: C28 H48
• Calculated formula: C28 H48
• SMILES: [C@H]12CC(=CC[C@]1(C)[C@@H]1[C@@H](CC2)[C@H]2[C@@](CC1)(C)[C@H](CC2)[C@H](C)CCCC(C)C)C
• Title of publication: 3-Methyl-5α-cholest-2-ene
• Authors of publication: Ketuly, Kamal Aziz; Hadi, A. Hamid A.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2265
• a: 22.216 ± 0.003 Å
• b: 11.7576 ± 0.0015 Å
• c: 9.6335 ± 0.0013 Å
• α: 90°
• β: 106.652 ± 0.002°
• γ: 90°
• Cell volume: 2410.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.121
• 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