Crystallography Open Database

Information card for entry 1553359

Preview

Coordinates	1553359.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 O7
Calculated formula	C20 H20 O7
SMILES	O1[C@]2(OC)[C@@H](O)[C@]3(O[C@@H]([C@@]2(O)c2ccc(O)cc2)[C@@H]13)c1ccc(OC)cc1
Title of publication	Hawaiienols A-D, Highly Oxygenated p-Terphenyls from an Insect-Associated Fungus, Paraconiothyrium hawaiiense.
Authors of publication	Ren, Fengxia; Chen, Shenxi; Zhang, Yang; Zhu, Shuaiming; Xiao, Junhai; Liu, Xingzhong; Su, Ruibin; Che, Yongsheng
Journal of publication	Journal of natural products
Year of publication	2018
Journal volume	81
Journal issue	8
Pages of publication	1752 - 1759
a	8.3572 ± 0.0003 Å
b	11.9056 ± 0.0002 Å
c	9.5276 ± 0.0004 Å
α	90°
β	110.117 ± 0.005°
γ	90°
Cell volume	890.14 ± 0.06 Å³
Cell temperature	97.6 K
Ambient diffraction temperature	97.6 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	0.04
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.1044
Weighted residual factors for all reflections included in the refinement	0.1047
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
234165 (current)	2019-11-23	cif/ Adding structures of 1553359 via cif-deposit CGI script.	1553359.cif