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Information card for entry 2242124
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| Coordinates | 2242124.cif |
|---|---|
| Structure factors | 2242124.hkl |
| Original IUCr paper | HTML |
| Common name | Equilenin |
|---|---|
| Chemical name | 3-Hydroxy-13-methyl-11,12,13,14,15,16-hexahydrocyclopenta[<i>a</i>]phenanthren-17-one |
| Formula | C18 H18 O2 |
| Calculated formula | C18 H18 O2 |
| SMILES | Oc1ccc2c(c1)ccc1c2CC[C@]2([C@H]1CCC2=O)C |
| Title of publication | Structure of Equilenin at 100K: an estrone-related steroid |
| Authors of publication | Frampton, Christopher S.; MacNicol, David D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 8 |
| Pages of publication | 1223 - 1226 |
| a | 7.27709 ± 0.00007 Å |
| b | 7.32686 ± 0.00006 Å |
| c | 25.5179 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1360.57 ± 0.02 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 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 | 0.0293 |
| Residual factor for significantly intense reflections | 0.0292 |
| Weighted residual factors for significantly intense reflections | 0.0802 |
| Weighted residual factors for all reflections included in the refinement | 0.0804 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198919 (current) | 2017-07-22 | cif/ hkl/ Adding structures of 2242124 via cif-deposit CGI script. |
2242124.cif 2242124.hkl |
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Users of the data should acknowledge the original authors of the
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