Information card for entry 2005522

Structure parameters

• Chemical name: 11,12,4"-tri-O-methylazithromycin monohydrate
• Formula: C41 H80 N2 O13
• Calculated formula: C41 H80 N2 O13
• SMILES: CO[C@H]1[C@H](C)O[C@H](C[C@@]1(C)OC)O[C@@H]1[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(OC)[C@H](OC)[C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]1C)O[C@@H]1O[C@H](C)C[C@@H]([C@H]1O)N(C)C)(C)O)C)C)C.O
• Title of publication: 11,12,4''-Tri-<i>O</i>-methylazithromycin Monohydrate
• Authors of publication: Kamenar, B.; Košutić Hulita, N.; Vicković, I.; Kobrehel, G.; Lazarevski, G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 2566 - 2568
• a: 10.604 ± 0.005 Å
• b: 13.327 ± 0.003 Å
• c: 32.664 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4616 ± 3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.1602
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections: 0.2176
• Weighted residual factors for significantly intense reflections: 0.1758
• Goodness-of-fit parameter for all reflections: 0.952
• Goodness-of-fit parameter for significantly intense reflections: 1.316
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No