Crystallography Open Database

Information card for entry 1555054

Preview

Coordinates	1555054.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H22 O10
Calculated formula	C21 H22 O10
SMILES	Cc1c2C(=O)[C@]3([C@@](Cc2co1)(OC)Oc1c(O3)c2C(=O)C[C@@H](c2cc1OC)O)O.CO.Cc1c2C(=O)[C@@]3([C@](Cc2co1)(OC)Oc1c(O3)c2C(=O)C[C@H](c2cc1OC)O)O.CO
Title of publication	Canescones A‒E: aromatic polyketide dimers with PTP1B inhibitory activity from Penicillium canescens
Authors of publication	Zang, Yi; Gong, Yi-Hua; Li, Xu-Wen; Li, Xiao-Nian; Liu, Jun-Jun; Chen, Chun-Mei; Zhou, Yuan; Gu, Liang-Hu; Luo, Zeng-Wei; Wang, Jian-Ping; Sun, Wei-Guang; Zhu, Hu-Cheng; Zhang, Yong-Hui
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	18
Pages of publication	3274
a	8.8935 ± 0.0001 Å
b	14.433 ± 0.0001 Å
c	15.7451 ± 0.0001 Å
α	90°
β	92.016 ± 0.001°
γ	90°
Cell volume	2019.79 ± 0.03 Å³
Cell temperature	286 ± 5 K
Ambient diffraction temperature	286 ± 5 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0425
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1123
Weighted residual factors for all reflections included in the refinement	0.1134
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
238298 (current)	2019-11-24	cif/ Adding structures of 1555054, 1555055, 1555056, 1555057, 1555058 via cif-deposit CGI script.	1555054.cif