Crystallography Open Database

Information card for entry 1565895

Preview

Coordinates	1565895.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H20 O4
Calculated formula	C15 H20 O4
SMILES	O1C(=O)C(=C)[C@H]2[C@H]1[C@H]1O[C@@]1(CC/C=C(\CC2)CO)C
Title of publication	Parthenolide Derivatives as PKM2 Activators Showing Potential in Colorectal Cancer.
Authors of publication	Liu, Xingchen; Wang, Cheng; Li, Shang; Qu, Lailiang; Yin, Fucheng; Lu, Dehua; Luo, Heng; Chen, Xinye; Luo, Zhongwen; Cui, Ningjie; Wang, Xiaobing; Kong, Lingyi
Journal of publication	Journal of medicinal chemistry
Year of publication	2021
Journal volume	64
Journal issue	23
Pages of publication	17304 - 17325
a	8.2975 ± 0.0005 Å
b	12.0102 ± 0.0007 Å
c	13.9497 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1390.15 ± 0.14 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 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	0.0488
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1114
Weighted residual factors for all reflections included in the refinement	0.1163
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
271774 (current)	2022-01-04	cif/ Adding structures of 1565895 via cif-deposit CGI script.	1565895.cif