Information card for entry 2207207

Structure parameters

• Chemical name: (4S,5S,10S,13R,14R,17R)-8α,9α-Epoxy-4α,14α-dimethyl-5α-cholestan-3-one
• Formula: C29 H48 O2
• Calculated formula: C29 H48 O2
• SMILES: O=C1CC[C@]2([C@H]([C@@H]1C)CC[C@@]13O[C@@]21CC[C@]1([C@]3(CC[C@@H]1[C@H](C)CCCC(C)C)C)C)C
• Title of publication: (4<i>S</i>,5<i>S</i>,10<i>S</i>,13<i>R</i>,14<i>R</i>,17<i>R</i>)-8α,9α-Epoxy-4α,14α-dimethyl-5α-cholestan-3-one
• Authors of publication: Mazoir, N; Giorgi, M.; Benharref, A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3709 - o3711
• a: 13.7023 ± 0.0004 Å
• b: 6.3493 ± 0.0002 Å
• c: 15.6206 ± 0.0005 Å
• α: 90°
• β: 101.721 ± 0.001°
• γ: 90°
• Cell volume: 1330.66 ± 0.07 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: 0.0914
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.156
• Weighted residual factors for all reflections included in the refinement: 0.1716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes