Crystallography Open Database

Information card for entry 1563741

Preview

Coordinates	1563741.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H34 N2 O2
Calculated formula	C29 H34 N2 O2
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/C=C\C3=O)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	8.91054 ± 0.00005 Å
b	7.54833 ± 0.00005 Å
c	18.54365 ± 0.00011 Å
α	90°
β	91.3759 ± 0.0005°
γ	90°
Cell volume	1246.88 ± 0.013 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0267
Residual factor for significantly intense reflections	0.0264
Weighted residual factors for significantly intense reflections	0.0731
Weighted residual factors for all reflections included in the refinement	0.0734
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
266746 (current)	2021-06-29	cif/ Adding structures of 1563741 via cif-deposit CGI script.	1563741.cif