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Information card for entry 4503069
Preview
| Coordinates | 4503069.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | ethinyl estradiol acetonitrile |
|---|---|
| Formula | C21 H25.5 N0.5 O2 |
| Calculated formula | C21 H25.5 N0.5 O2 |
| SMILES | c1cc(O)cc2CC[C@@H]3[C@@H](c12)CC[C@]1([C@H]3CC[C@@]1(O)C#C)C.N#CC |
| Title of publication | Structural Diversity of Ethinyl Estradiol Solvates |
| Authors of publication | Guguta, C.; Eeuwijk, I.; Smits, J. M. M.; de Gelder, R. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2008 |
| Journal volume | 8 |
| Journal issue | 3 |
| Pages of publication | 823 |
| a | 7.2604 ± 0.0005 Å |
| b | 20.4231 ± 0.0017 Å |
| c | 23.6356 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3504.7 ± 0.4 Å3 |
| Cell temperature | 208 ± 2 K |
| Ambient diffraction temperature | 208 ± 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 | 0.0837 |
| Residual factor for significantly intense reflections | 0.0514 |
| Weighted residual factors for all reflections | 0.1015 |
| Weighted residual factors for significantly intense reflections | 0.0919 |
| Weighted residual factors for all reflections included in the refinement | 0.1015 |
| Goodness-of-fit parameter for all reflections | 1.088 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4503069.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4503069.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503069.cif |
| 41325 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503069 via cif-deposit CGI script. |
4503069.cif |
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Users of the data should acknowledge the original authors of the
structural data.