Information card for entry 2213312

Structure parameters

• Chemical name: 5α,6β-Dihydroxycholestan-3β-yl acetate
• Formula: C29 H50 O4
• Calculated formula: C29 H50 O4
• SMILES: [C@]12([C@@H]3[C@H]([C@H]4[C@]([C@H](CC4)[C@@H](CCCC(C)C)C)(C)CC3)C[C@H]([C@]1(C[C@@H](OC(=O)C)CC2)O)O)C
• Title of publication: 5α,6β-Dihydroxycholestan-3β-yl acetate
• Authors of publication: Pinto, R. M. A.; Ramos Silva, M.; Matos Beja, A.; Salvador, J. A. R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2138 - o2139
• a: 12.5293 ± 0.0013 Å
• b: 8.6751 ± 0.0005 Å
• c: 14.066 ± 0.0016 Å
• α: 90°
• β: 112.578 ± 0.012°
• γ: 90°
• Cell volume: 1411.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1373
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1528
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes