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Information card for entry 2240699
Preview
| Coordinates | 2240699.cif |
|---|---|
| Structure factors | 2240699.hkl |
| Original IUCr paper | HTML |
| Common name | 3β-Acetoxyandrosta-5,16-dien-17-yl trifluoromethanesulfonate |
|---|---|
| Chemical name | (3<i>S</i>,8<i>R</i>,9<i>S</i>,10<i>R</i>,13<i>S</i>,14<i>S</i>)-10,13-Dimethyl-17-(trifluoromethylsulfonyloxy)-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1<i>H</i>-cyclopenta[<i>a</i>]phenanthren-3-yl acetate |
| Formula | C22 H29 F3 O5 S |
| Calculated formula | C22 H29 F3 O5 S |
| SMILES | S(=O)(=O)(C(F)(F)F)OC1=CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@@]4([C@H]3CC[C@]12C)C)OC(=O)C |
| Title of publication | Crystal structure of 3β-acetoxyandrosta-5,16-dien-17-yl trifluoromethanesulfonate |
| Authors of publication | Zhou, Shengjun; Huang, Huaqi; Zhang, Ting; Wang, Dangfeng; Huang, Rongbin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 6 |
| Pages of publication | o404 - o405 |
| a | 8.0734 ± 0.001 Å |
| b | 9.964 ± 0.0012 Å |
| c | 27.69 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2227.5 ± 0.4 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 5 |
| 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 | 0.0964 |
| Residual factor for significantly intense reflections | 0.0603 |
| Weighted residual factors for significantly intense reflections | 0.1464 |
| Weighted residual factors for all reflections included in the refinement | 0.1888 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.112 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181906 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06 |
2240699.cif 2240699.hkl |
| 136636 | 2015-05-16 | cif/ hkl/ Adding structures of 2240699 via cif-deposit CGI script. |
2240699.cif 2240699.hkl |
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