Information card for entry 7150435

Structure parameters

• Formula: C39 H68 N O13.5
• Calculated formula: C39 H68 N O13.5
• SMILES: O1[C@@]2(C[C@H]([C@@]31O[C@]([C@H](O)[C@H]3C)(C)[C@H](OC(=O)[C@H](C)[C@@H](O[C@@H]1O[C@H]([C@H](O)[C@](OC)(C1)C)C)[C@H](C)[C@H]2O[C@@H]1O[C@@H](C[C@H](N(C)C)[C@H]1OC(=O)C)C)CC)C)C.O
• Title of publication: Determination of the stereochemistry of anhydroerythromycin A, the principal degradation product of the antibiotic erythromycin A.
• Authors of publication: Hassanzadeh, Addolreza; Helliwell, Madeleine; Barber, Jill
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 1014 - 1019
• a: 28.764 ± 0.003 Å
• b: 12.3834 ± 0.0013 Å
• c: 11.8736 ± 0.0013 Å
• α: 90°
• β: 104.728 ± 0.002°
• γ: 90°
• Cell volume: 4090.4 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No