Information card for entry 4037939

Structure parameters

• Formula: C28 H43 N O5 S
• Calculated formula: C28 H43 N O5 S
• SMILES: s1cc(nc1C)/C=C(C)/[C@H]1C[C@H]2O[C@@]2(CCC[C@@H]([C@H](O)[C@H](C(=O)C([C@@H](O)CC(=O)C1)(C)C)C)C)C
• 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: 14.7777 ± 0.0003 Å
• b: 6.0257 ± 0.0001 Å
• c: 15.3581 ± 0.0003 Å
• α: 90°
• β: 99.641 ± 0.001°
• γ: 90°
• Cell volume: 1348.26 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0257
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No