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Information card for entry 2300194
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| Coordinates | 2300194.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | prednisolone succinate |
|---|---|
| Chemical name | 11β,17-dihydroxypregna-1,4-diene-3,20-dione-21-succinate |
| Formula | C50 H64 O16 |
| Calculated formula | C50 H64 O16 |
| SMILES | C1=CC(=O)C=C2[C@@]1(C)[C@H]1[C@H](C[C@]3([C@@H](CC[C@@]3(C(=O)COC(=O)CCC(=O)O)O)[C@@H]1CC2)C)O |
| Title of publication | <i>Ab initio</i> structure determination of a pharmaceutical compound, prednisolone succinate, from synchrotron powder data by combination of a genetic algorithm and the maximum entropy method |
| Authors of publication | Nishibori, Eiji; Ogura, Tadakatsu; Aoyagi, Shinobu; Sakata, Makoto |
| Journal of publication | Journal of Applied Crystallography |
| Year of publication | 2008 |
| Journal volume | 41 |
| Journal issue | 2 |
| Pages of publication | 292 - 301 |
| a | 21.0262 ± 0.0003 Å |
| b | 9.1138 ± 0.0001 Å |
| c | 24.3796 ± 0.0003 Å |
| α | 90° |
| β | 98.3396 ± 0.0007° |
| γ | 90° |
| Cell volume | 4622.43 ± 0.1 Å3 |
| Cell temperature | 300 K |
| Ambient diffraction temperature | 300 K |
| Number of distinct elements | 3 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | I 1 2 1 |
| Hall space group symbol | I 2y |
| Residual factor R(I) for significantly intense reflections | 0.0388 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.0014 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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