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Information card for entry 7231966
Preview
| Coordinates | 7231966.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Beta Estradiol Propanol Solvate |
|---|---|
| Formula | C21 H32 O3 |
| Calculated formula | C21 H32 O3 |
| Title of publication | The solid state forms of the sex hormone 17-β-estradiol |
| Authors of publication | Stevenson, Erin L.; Lancaster, Robert W.; Buanz, Asma B. M.; Price, Louise S.; Tocher, Derek A.; Price, Sarah L. |
| Journal of publication | CrystEngComm |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 13 |
| Pages of publication | 2154 |
| a | 6.58547 ± 0.00006 Å |
| b | 23.9331 ± 0.0003 Å |
| c | 12.23603 ± 0.00011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1928.53 ± 0.03 Å3 |
| Cell temperature | 149.98 ± 0.1 K |
| Ambient diffraction temperature | 149.98 ± 0.1 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 | 0.0366 |
| Residual factor for significantly intense reflections | 0.0357 |
| Weighted residual factors for significantly intense reflections | 0.0975 |
| Weighted residual factors for all reflections included in the refinement | 0.0989 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7231966.cif |
| 223638 | 2019-11-07 | cif/ Updating files of 7231965, 7231966, 7231967, 7231968, 7231969 Original log message: Adding full bibliography for 7231965--7231969.cif. |
7231966.cif |
| 212482 | 2018-12-08 | cif/ Adding structures of 7231965, 7231966, 7231967, 7231968, 7231969 via cif-deposit CGI script. |
7231966.cif |
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Users of the data should acknowledge the original authors of the
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