Information card for entry 1551915

Structure parameters

• Formula: C33 H57 Br O5 S Si2
• Calculated formula: C33 H57 Br O5 S Si2
• SMILES: BrCC(=C\CC[C@]1(O[C@@H]1[C@H](O[Si](C(C)(C)C)(C)C)[C@@H](C(=C)CO[Si](C(C)(C)C)(C)C)CS(=O)(=O)c1ccccc1)C)\C.BrCC(=C\CC[C@@]1(O[C@H]1[C@@H](O[Si](C(C)(C)C)(C)C)[C@H](C(=C)CO[Si](C(C)(C)C)(C)C)CS(=O)(=O)c1ccccc1)C)\C
• Title of publication: Stereoselective total synthesis of parthenolides indicates target selectivity for tubulin carboxypeptidase activity
• Authors of publication: Freund, Robert R. A.; Gobrecht, Philipp; Rao, Zhigang; Gerstmeier, Jana; Schlosser, Robin; Görls, Helmar; Werz, Oliver; Fischer, Dietmar; Arndt, Hans-Dieter
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 28.3329 ± 0.0004 Å
• b: 9.8848 ± 0.0002 Å
• c: 30.0449 ± 0.0004 Å
• α: 90°
• β: 118.103 ± 0.001°
• γ: 90°
• Cell volume: 7422.5 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No