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Information card for entry 2300194
Preview
| Coordinates | 2300194.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201980 (current) | 2017-10-13 | cif/ Marking COD entries in range 2/3 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2300194.cif |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2300194.cif |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2300194.cif |
| 32112 | 2012-02-03 | cif/: committing an update of 45+ thous files, with information appended from the originals. | 2300194.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2300194.cif |
| 26029 | 2011-09-17 | cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names). |
2300194.cif |
| 25271 | 2011-09-10 | cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields. |
2300194.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
2300194.cif |
| 684 | 2009-04-25 | Depositing data from the J. Appl. Cryst. from the year 2005 issue 03 -- 06 to the year 2008. |
2300194.cif |
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