Crystallography Open Database

Information card for entry 1563742

Preview

Coordinates	1563742.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H36 N2 O4
Calculated formula	C30 H36 N2 O4
SMILES	C1(=O)[C@]23[C@H]([C@H](Cc4c[nH]c5c4cccc5)N1)[C@@H](C(=C[C@@H]2/C=C/C[C@@H](CC(=O)C[C@H](C3=O)OC)C)C)C
Title of publication	[11]-Chaetoglobosins from Pseudeurotium bakeri Induce G2/M Cell Cycle Arrest and Apoptosis in Human Cancer Cells
Authors of publication	Duan, Fang-Fang; Liu, Lin; Gao, Ying; Peng, Xiao-Gang; Meng, Xiang-Gao; Ruan, Han-Li
Journal of publication	Journal of Natural Products
Year of publication	2021
a	10.8479 ± 0.0002 Å
b	21.3426 ± 0.0002 Å
c	13.0062 ± 0.0002 Å
α	90°
β	110.221 ± 0.002°
γ	90°
Cell volume	2825.63 ± 0.08 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0291
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0701
Weighted residual factors for all reflections included in the refinement	0.0708
Goodness-of-fit parameter for all reflections included in the refinement	0.954
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
266747 (current)	2021-06-29	cif/ Adding structures of 1563742 via cif-deposit CGI script.	1563742.cif