Information card for entry 4037938

Structure parameters

• Formula: C28 H40 F5 N O6 S
• Calculated formula: C28 H40 F5 N O6 S
• SMILES: s1c(nc(/C=C([C@H]2OC(=O)C[C@H](O)C(C(=O)[C@H](C)[C@@H](O)[C@H](CCC[C@]3(C(F)(F)[C@H]3C2)C)C)(C)C)\C)c1)C(F)(F)F.O
• Title of publication: Design, Synthesis, and Biological Investigation of Epothilone B Analogues Featuring Lactone, Lactam, and Carbocyclic Macrocycles, Epoxide, Aziridine, and 1,1-Difluorocyclopropane and Other Fluorine Residues
• Authors of publication: Nicolaou, K. C.; Shelke, Yogesh G.; Dherange, Balu D.; Kempema, Aaron; Lin, Baiwei; Gu, Christine; Sandoval, Joseph; Hammond, Mikhail; Aujay, Monette; Gavrilyuk, Julia
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2020
• a: 5.8864 ± 0.0002 Å
• b: 17.578 ± 0.0004 Å
• c: 29.0647 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3007.36 ± 0.14 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0277
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No