Crystallography Open Database

Information card for entry 1551915

1551914 << 1551915 >> 1551916

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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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1551915.cif
216586	2019-06-27	cif/ Adding structures of 1551915 via cif-deposit CGI script.	1551915.cif