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Information card for entry 4503075
Preview
| Coordinates | 4503075.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | ethinyl estradiol nitromethane |
|---|---|
| Formula | C20.5 H25.5 N0.5 O3 |
| Calculated formula | C20.5 H25.5 N0.5 O3 |
| SMILES | c1cc(O)cc2CC[C@@H]3[C@@H](c12)CC[C@]1([C@H]3CC[C@@]1(O)C#C)C.CN(=O)=O |
| 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 | 12.2381 ± 0.0005 Å |
| b | 6.7999 ± 0.0007 Å |
| c | 21.4221 ± 0.0014 Å |
| α | 90° |
| β | 94.878 ± 0.004° |
| γ | 90° |
| Cell volume | 1776.2 ± 0.2 Å3 |
| Cell temperature | 208 ± 2 K |
| Ambient diffraction temperature | 208 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0766 |
| Residual factor for significantly intense reflections | 0.0588 |
| Weighted residual factors for all reflections | 0.1628 |
| Weighted residual factors for significantly intense reflections | 0.1534 |
| Weighted residual factors for all reflections included in the refinement | 0.1628 |
| Goodness-of-fit parameter for all reflections | 1.099 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| 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. |
4503075.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. |
4503075.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503075.cif |
| 41331 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503075 via cif-deposit CGI script. |
4503075.cif |
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Users of the data should acknowledge the original authors of the
structural data.