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Information card for entry 7207593
Preview
| Coordinates | 7207593.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (7alpha,17beta)-17-ethynyl-17-hydroxy-7-methylestr-4(5)en-3- one |
|---|---|
| Chemical name | (7alpha,17beta)-17-ethynyl-17-hydroxy-7-methylestr-4(5)en-3-one |
| Formula | C21 H28 O2 |
| Calculated formula | C21 H28 O2 |
| Title of publication | Crystal structure of isotibolone: a major degradation product of tibolone |
| Authors of publication | Gomez, Ariel; Antonio, Selma Gutierrez; Barros de Araujo, Gabriel Lima; Ferreira, Fabio Furlan; Paiva-Santos, Carlos Oliveira |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 8 |
| Pages of publication | 2826 |
| a | 6.80704 ± 0.00007 Å |
| b | 20.73858 ± 0.00018 Å |
| c | 6.449 ± 0.00006 Å |
| α | 90° |
| β | 76.4302 ± 0.0005° |
| γ | 90° |
| Cell volume | 884.981 ± 0.015 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| RFsqd | 0.00847 |
| Residual factor R(I) for significantly intense reflections | 0.01984 |
| Goodness-of-fit parameter for all reflections | 1.845 |
| Method of determination | powder diffraction |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54056 Å |
| Diffraction radiation type | CuKα~1~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7207593.cif |
| 180406 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/75. |
7207593.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7207593.cif |
| 52044 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 7207593 via cif-deposit CGI script. |
7207593.cif |
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Users of the data should acknowledge the original authors of the
structural data.