Information card for entry 2222505

Structure parameters

• Chemical name: \ (20<i>S</i>)-22-Acetoxymethyl-6<i>β</i>-methoxy-3<i>α</i>,5-dihydro-\ 3'<i>H</i>-cyclopropa[3<i>α</i>,5]-5<i>α</i>-pregnane
• Formula: C25 H40 O3
• Calculated formula: C25 H40 O3
• SMILES: O(C[C@H]([C@@H]1[C@]2(CC[C@@H]3[C@]4(CC[C@@H]5C[C@]45[C@H](OC)C[C@H]3[C@@H]2CC1)C)C)C)C(=O)C
• Title of publication: (20<i>S</i>)-22-Acetoxymethyl-6<i>{β</i>}-methoxy-3α,5-dihydro-3'<i>H</i>-cyclopropa[3α,5]-5α-pregnane
• Authors of publication: Ketuly, Kamal Aziz; A. Hadi, A. Hamid; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1486
• a: 9.8222 ± 0.0001 Å
• b: 7.6128 ± 0.0001 Å
• c: 15.2309 ± 0.0002 Å
• α: 90°
• β: 107.604 ± 0.001°
• γ: 90°
• Cell volume: 1085.55 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0351
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes