Information card for entry 2018369

Structure parameters

• 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 H69 N O13
• Calculated formula: C38 H69 N O13
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@H]([C@@H](O2)C)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
• Title of publication: Clarithromycin form I determined by synchrotron X-ray powder diffraction
• Authors of publication: Noguchi, Shuji; Miura, Keiko; Fujiki, Sadahiro; Iwao, Yasunori; Itai, Shigeru
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o41 - o44
• a: 14.4531 ± 0.0004 Å
• b: 34.6885 ± 0.0008 Å
• c: 8.7114 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4367.52 ± 0.19 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.04213
• Goodness-of-fit parameter for all reflections: 3.703
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.3 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No