Crystallography Open Database

Information card for entry 1559109

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Structure parameters

Formula	C30 H38 O9
Calculated formula	C30 H38 O9
SMILES	O=C1C=C[C@H](O)[C@@]23O[C@@H]2C[C@@H]2[C@@H]([C@@]13C)CC[C@]1([C@]2(O)[C@@H](OC(=O)C)[C@@H]2O[C@]12[C@H](C)[C@@H]1OC(=O)C(=C(C1)C)C)C
Title of publication	Design and SAR of withangulatin A analogs that act as covalent TrxR inhibitors through Michael addition reaction showing potential in cancer treatment.
Authors of publication	Wang, Cheng; Li, Shang; Zhao, Jinhua; Yang, Huali; Yin, Fucheng; Ding, Ming; Luo, Jianguang; Wang, Xiao-Bing; Kong, Ling-Yi
Journal of publication	Journal of medicinal chemistry
Year of publication	2020
a	7.402 ± 0.0002 Å
b	13.4298 ± 0.0004 Å
c	26.9766 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2681.67 ± 0.14 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	3
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	0.0644
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.0996
Weighted residual factors for all reflections included in the refinement	0.1108
Goodness-of-fit parameter for all reflections included in the refinement	0.995
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1559109.cif
256495	2020-09-18	cif/ Adding structures of 1559109 via cif-deposit CGI script.	1559109.cif