Information card for entry 2229664

Structure parameters

• Common name: 3β-Acetoxy-6-hydroxyiminocholestane
• Chemical name: (3<i>S</i>,8<i>S</i>,9<i>S</i>,10<i>R</i>,13<i>R</i>,14<i>S</i>,17<i>R</i>)- 17-[(1<i>R</i>)-1,5-dimethylhexyl]-6-hydroxyimino-10,13-dimethyl- 2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1<i>H</i>- cyclopenta[<i>a</i>]phenanthren-3-yl acetate
• Formula: C29 H49 N O3
• Calculated formula: C29 H49 N O3
• SMILES: O/N=C1\C[C@H]2[C@@H]3CC[C@@H]([C@@]3(C)CC[C@@H]2[C@@]2([C@@H]1C[C@H](CC2)OC(=O)C)C)[C@@H](CCCC(C)C)C
• Title of publication: 3β-Acetoxy-6-hydroxyiminocholestane
• 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: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o773 - o774
• a: 11.3934 ± 0.0013 Å
• b: 9.6588 ± 0.0011 Å
• c: 25.018 ± 0.003 Å
• α: 90°
• β: 93.466 ± 0.002°
• γ: 90°
• Cell volume: 2748.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.092
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes