Information card for entry 4505636

Structure parameters

• Formula: C26 H29 F3 O6
• Calculated formula: C26 H29 F3 O6
• SMILES: [C@@]1(C[C@H](C(=O)O1)C)(C)[C@@H](CCOCc1ccccc1)OC(=O)[C@](c1ccccc1)(C(F)(F)F)OC
• Title of publication: Desmethyl Macrolides: Synthesis and Evaluation of 4,10-Didesmethyl Telithromycin.
• Authors of publication: Velvadapu, Venkata; Glassford, Ian; Lee, Miseon; Paul, Tapas; Debrosse, Charles; Klepacki, Dorota; Small, Meagan C.; Mackerell, Jr, Alexander D; Andrade, Rodrigo B.
• Journal of publication: ACS medicinal chemistry letters
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 3
• Pages of publication: 211 - 215
• a: 7.2195 ± 0.0017 Å
• b: 12.224 ± 0.003 Å
• c: 28.17 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2486 ± 1 ų
• Cell temperature: 213 ± 1 K
• Ambient diffraction temperature: 213 ± 1 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: 0.0546
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No