Information card for entry 2017775

Structure parameters

• Formula: C41 H77.77 N2 O15.88
• Calculated formula: C41 H77.768 N2 O15.884
• SMILES: COCCOCO/N=C1\[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H]1C)O)(C)O)CC)C.O
• Title of publication: Validation of experimental charge densities: refinement of the macrolide antibiotic roxithromycin
• Authors of publication: Holstein, J. J.; Luger, P.; Kalinowski, R.; Mebs, S.; Paulman, C.; Dittrich, B.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: 568 - 577
• a: 11.624 ± 0.002 Å
• b: 16.748 ± 0.003 Å
• c: 24.018 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4675.8 ± 1.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0226
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for all reflections included in the refinement: 0.0168
• Goodness-of-fit parameter for all reflections included in the refinement: 3.5901
• Diffraction radiation wavelength: 0.56 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes