Information card for entry 2005220

Structure parameters

• Chemical name: Cholesteryl p-Toluenesulfonate
• Formula: C34 H52 O3 S
• Calculated formula: C34 H52 O3 S
• SMILES: S(=O)(=O)(O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C)C1)C)c1ccc(cc1)C
• Title of publication: Redetermination of Cholesteryl <i>p</i>-Toluenesulfonate at 150K
• Authors of publication: Cox, P. J.; Buchanan, H. J.; Wardell, J. L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 8
• Pages of publication: 2111 - 2113
• a: 12.893 ± 0.004 Å
• b: 6.215 ± 0.002 Å
• c: 18.8 ± 0.008 Å
• α: 90°
• β: 95.06 ± 0.03°
• γ: 90°
• Cell volume: 1500.6 ± 0.9 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0981
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for all reflections: 0.1066
• Weighted residual factors for significantly intense reflections: 0.096
• Goodness-of-fit parameter for all reflections: 0.659
• Goodness-of-fit parameter for significantly intense reflections: 0.888
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No