Crystallography Open Database

Information card for entry 1563746

Preview

Coordinates	1563746.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H48 N2 O9
Calculated formula	C34 H48 N2 O9
SMILES	C1(=O)[C@]23[C@H]([C@H](Cc4c[nH]c5c4cccc5)N1)C(=C([C@H]([C@@H]2/C=C/C[C@@H](CC(=O)C[C@H](C3=O)OC(=O)C)C)O)C)C.CO.CO.CO
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	7.13141 ± 0.00004 Å
b	15.63357 ± 0.00006 Å
c	30.34804 ± 0.00013 Å
α	90°
β	90°
γ	90°
Cell volume	3383.48 ± 0.03 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
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	0.0371
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.097
Weighted residual factors for all reflections included in the refinement	0.0973
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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
266751 (current)	2021-06-29	cif/ Adding structures of 1563746 via cif-deposit CGI script.	1563746.cif