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Information card for entry 2233827
Preview
| Coordinates | 2233827.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | clarithromycin |
|---|---|
| Chemical name | (3<i>R</i>,4<i>S</i>,5<i>S</i>,6<i>R</i>,7<i>R</i>,9<i>R</i>, 11<i>S</i>,12<i>R</i>,13<i>S</i>,14<i>S</i>)- 6-{[(2<i>S</i>,3<i>R</i>,4<i>S</i>,6<i>R</i>)-4-dimethylamino- 3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-12,13-dihydroxy- 4-{[(2<i>R</i>,4<i>S</i>,5<i>S</i>,6<i>S</i>)-5-hydroxy-4-methoxy- 4,6-dimethyloxan-2-yl]oxy}-7-methoxy-3,5,7,9,11,13-hexamethyl-1- oxacyclotetradecane-2,10-dione |
| Formula | C38 H71 N O14 |
| Calculated formula | C38 H71 N O14 |
| SMILES | CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)OC.O |
| Title of publication | Clarithromycin monohydrate: a synchrotron X-ray powder study |
| Authors of publication | Noguchi, Shuji; Fujiki, Sadahiro; Iwao, Yasunori; Miura, Keiko; Itai, Shigeru |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o667 - o668 |
| a | 15.6999 ± 0.0002 Å |
| b | 18.8817 ± 0.0002 Å |
| c | 15.0267 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4454.53 ± 0.09 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 4 |
| 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 | 0.07572 |
| Goodness-of-fit parameter for all reflections | 3.3196 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.3 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2233827.cif |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2233827.cif |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233827.cif |
| 51079 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233827 via cif-deposit CGI script. |
2233827.cif |
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