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Information card for entry 2019836
Preview
| Coordinates | 2019836.cif |
|---|---|
| Structure factors | 2019836.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | (3<i>S</i>)-3-Acetoxy-17-(pyridin-3-yl)androsta-5,16-diene |
|---|---|
| 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-(pyridin-3-yl)-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 | C26 H33 N O2 |
| Calculated formula | C26 H33 N O2 |
| SMILES | O([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2c2cnccc2)C)C1)C)C(=O)C |
| Title of publication | Crystal structure of (3S)-3-acetoxy-17-(pyridin-3-yl)androsta-5,16-diene |
| Authors of publication | Zhou, Shengjun; Huang, Huaqi; Huang, Rongbin |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 3 |
| Pages of publication | o146 |
| a | 7.518 ± 0.0005 Å |
| b | 9.7274 ± 0.0005 Å |
| c | 30.2035 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2208.8 ± 0.2 Å3 |
| Cell temperature | 283 ± 2 K |
| Ambient diffraction temperature | 283 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0789 |
| Residual factor for significantly intense reflections | 0.0558 |
| Weighted residual factors for significantly intense reflections | 0.1162 |
| Weighted residual factors for all reflections included in the refinement | 0.1282 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019836.cif 2019836.hkl |
| 181868 | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/98. |
2019836.cif 2019836.hkl |
| 180866 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/98. |
2019836.cif 2019836.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019836.cif 2019836.hkl |
| 130889 | 2015-02-04 | cif/ hkl/ Adding structures of 2019836 via cif-deposit CGI script. |
2019836.cif 2019836.hkl |
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Users of the data should acknowledge the original authors of the
structural data.