Information card for entry 2105812

Structure parameters

• Common name: Clarithromycin
• Chemical name: 6-O-Methylerythromycin A
• 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: Structure determination from powder data without prior indexing, using a similarity measure based on cross-correlation functions
• Authors of publication: Habermehl, Stefan; Mörschel, Philipp; Eisenbrandt, Pierre; Hammer, Sonja M.; Schmidt, Martin U.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: 347 - 359
• a: 20.14922 ± 0.00038 Å
• b: 23.95453 ± 0.0005 Å
• c: 8.85344 ± 0.00021 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4273.25 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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 R(I) for significantly intense reflections: 0.008
• Goodness-of-fit parameter for all reflections: 1.535
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes