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Information card for entry 2022614
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| Coordinates | 2022614.cif |
|---|---|
| Structure factors | 2022614.hkl |
| Original IUCr paper | HTML |
| Common name | Turinabol hemihydrate |
|---|---|
| Chemical name | 4-Chloro-17β-hydroxy-17α-methylandrosta-1,4-dien-3-one hemihydrate |
| Formula | C20 H28 Cl O2.5 |
| Calculated formula | C20 H28 Cl O2.5 |
| SMILES | ClC1=C2[C@@]([C@@H]3[C@H]([C@H]4[C@]([C@@](O)(CC4)C)(C)CC3)CC2)(C=CC1=O)C.O |
| Title of publication | Solid forms and β-cyclodextrin complexation of turinabol |
| Authors of publication | Turza, Alexandru; Ulici, Adelina; Muresan-Pop, Marieta; Borodi, Gheorghe |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 5 |
| Pages of publication | 305 - 313 |
| a | 10.5989 ± 0.0001 Å |
| b | 10.5989 ± 0.0001 Å |
| c | 28.4478 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 2767.58 ± 0.04 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 152 |
| Hermann-Mauguin space group symbol | P 31 2 1 |
| Hall space group symbol | P 31 2" |
| Residual factor for all reflections | 0.032 |
| Residual factor for significantly intense reflections | 0.0311 |
| Weighted residual factors for significantly intense reflections | 0.0823 |
| Weighted residual factors for all reflections included in the refinement | 0.0832 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275878 (current) | 2022-06-07 | cif/ hkl/ Adding structures of 2022614, 2022615, 2022616, 2022617 via cif-deposit CGI script. |
2022614.cif 2022614.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.