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Information card for entry 1547202
Preview
| Coordinates | 1547202.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H32 O3 |
|---|---|
| Calculated formula | C21 H32 O3 |
| SMILES | OCC1=C[C@]2([C@H](CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@]2(O)C)C)C |
| Title of publication | Synthesis of some potent immunomodulatory and anti-inflammatory metabolites by fungal transformation of anabolic steroid oxymetholone |
| Authors of publication | Naik Tameen Khan; Marium Bibi; Sammer Yousuf; Izhar Husain Qureshi; Atta-ur-Rahman; Abdullah Mohammad Al-Majid; Muhammad Ahmed Mesaik; Ahmed Shukralla Khalid; Samina A Sattar; Atia-tul-Wahab; M Iqbal Choudhary |
| Journal of publication | Chemistry Central Journal |
| Year of publication | 2012 |
| Journal volume | 6 |
| Pages of publication | 153 |
| a | 7.715 ± 0.004 Å |
| b | 13.604 ± 0.007 Å |
| c | 36.769 ± 0.016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3859 ± 3 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 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 | 0.121 |
| Residual factor for significantly intense reflections | 0.061 |
| Weighted residual factors for significantly intense reflections | 0.1293 |
| Weighted residual factors for all reflections included in the refinement | 0.1691 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547202.cif |
| 200967 | 2017-09-18 | cif/ Adding structures of 1547202 via cif-deposit CGI script. |
1547202.cif |
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Users of the data should acknowledge the original authors of the
structural data.