Crystallography Open Database

Information card for entry 4038066

Preview

Coordinates	4038066.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H20 O6
Calculated formula	C17 H20 O6
SMILES	O[C@H]1[C@@]2(O)C(=CC(=O)[C@]1(O)C)[C@H]1C(=O)[C@@H]([C@H]2O)C=CC=C[C@@H]1C
Title of publication	Fungal Polyketides with Three Distinctive Ring Skeletons from the Fungus <i>Penicillium canescens</i> Uncovered by OSMAC and Molecular Networking Strategies.
Authors of publication	Zang, Yi; Gong, Yihua; Gong, Jiaojiao; Liu, Junjun; Chen, Chunmei; Gu, Lianghu; Zhou, Yuan; Wang, Jianping; Zhu, Hucheng; Zhang, Yonghui
Journal of publication	The Journal of organic chemistry
Year of publication	2020
Journal volume	85
Journal issue	7
Pages of publication	4973 - 4980
a	8.26368 ± 0.00003 Å
b	7.69518 ± 0.00004 Å
c	12.43341 ± 0.00005 Å
α	90°
β	95.7545 ± 0.0004°
γ	90°
Cell volume	786.662 ± 0.006 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0265
Residual factor for significantly intense reflections	0.0265
Weighted residual factors for significantly intense reflections	0.0705
Weighted residual factors for all reflections included in the refinement	0.0706
Goodness-of-fit parameter for all reflections included in the refinement	1.112
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
250114 (current)	2020-04-04	cif/ Updating files of 4038066, 4038067 Original log message: Adding full bibliography for 4038066--4038067.cif.	4038066.cif
249418	2020-03-17	cif/ Adding structures of 4038066 via cif-deposit CGI script.	4038066.cif