Information card for entry 4105025

Structure parameters

• Common name: Sublimed clarithromycin
• Formula: C38 H69 N O13
• Calculated formula: C38 H69 N O13
• SMILES: O1[C@H](O[C@H]2[C@@H]([C@@H](O[C@H]3O[C@H](C)[C@@H](O)[C@@](OC)(C3)C)[C@@H](C(=O)O[C@H]([C@@](O)(C)[C@@H](O)[C@@H](C(=O)[C@H](C[C@@]2(OC)C)C)C)CC)C)C)[C@@H](O)[C@H](N(C)C)C[C@@H]1C
• Title of publication: Free Transport of Water and CO2 in Nonporous Hydrophobic Clarithromycin Form II Crystals
• Authors of publication: Jian Tian; Praveen K. Thallapally; Scott J. Dalgarno; Jerry L. Atwood
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 13216 - 13217
• a: 8.7956 ± 0.0014 Å
• b: 20.014 ± 0.003 Å
• c: 23.863 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4200.7 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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 for all reflections: 0.1031
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No