Information card for entry 2211059

Structure parameters

• Common name: Cholesteryl phenylacetate
• Chemical name: Cholesteryl phenylacetate
• Formula: C35 H52 O2
• Calculated formula: C35 H52 O2
• SMILES: 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)C(=O)Cc1ccccc1
• Title of publication: Cholesteryl phenylacetate
• Authors of publication: Park, Young Ja
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o4983 - o4985
• a: 10.1476 ± 0.0015 Å
• b: 46.823 ± 0.007 Å
• c: 6.3293 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3007.3 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0634
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No