Crystallography Open Database

Information card for entry 1563744

Preview

Coordinates	1563744.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H32 N2 O4
Calculated formula	C29 H32 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@H]1[C@H](C3=O)O1)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	20.5395 ± 0.0003 Å
b	5.87746 ± 0.00009 Å
c	24.8986 ± 0.0004 Å
α	90°
β	98.171 ± 0.0014°
γ	90°
Cell volume	2975.25 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	I 1 2 1
Hall space group symbol	I 2y
Residual factor for all reflections	0.0414
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.1115
Weighted residual factors for all reflections included in the refinement	0.1133
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
266749 (current)	2021-06-29	cif/ Adding structures of 1563744 via cif-deposit CGI script.	1563744.cif