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Information card for entry 1551640
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| Coordinates | 1551640.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3<i>β</i>-Propanoyloxyandrost-5-en-17-one |
|---|---|
| Formula | C22 H32 O3 |
| Calculated formula | C22 H32 O3 |
| SMILES | O([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2=O)C)C1)C)C(=O)CC |
| Title of publication | Crystal Structure and Synthesis of Two Steroidal Derivatives: 3<i>β</i>-Propanoyloxyandrost-5-en-17-one and 3<i>β</i>-Pentanoyloxyandrost-5-en-17-one |
| Authors of publication | Ortiz, Aylin Viviana Silva; Cabeza, Marisa; Bratoeff, Eugene; Soriano-García, Manuel |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2015 |
| Journal volume | 31 |
| Journal issue | 0 |
| Pages of publication | 9 |
| a | 8.9849 ± 0.0011 Å |
| b | 12.53 ± 0.0015 Å |
| c | 17.441 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1963.5 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.1193 |
| Residual factor for significantly intense reflections | 0.0607 |
| Weighted residual factors for significantly intense reflections | 0.1282 |
| Weighted residual factors for all reflections included in the refinement | 0.152 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 256301 (current) | 2020-09-10 | cif/1/55/16/ Restoring original title, adding systematic chemical name for entry 1551640. |
1551640.cif |
| 256300 | 2020-09-10 | cif/1/55/16/ Restoring proper capitalisation of author names in entry 1551640. |
1551640.cif |
| 256299 | 2020-09-10 | cif/1/55/16/ Fixing author names in entry 1551640. |
1551640.cif |
| 216251 | 2019-06-20 | cif/ Adding structures of 1551640 via cif-deposit CGI script. |
1551640.cif |
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