Crystallography Open Database

Information card for entry 7241674

Preview

Coordinates	7241674.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	chrysosplentin
Formula	C19 H18 O8
Calculated formula	C19 H18 O8
SMILES	O1C(c2cc(c(cc2)O)OC)=C(OC)C(=O)c2c(O)c(OC)c(OC)cc12
Title of publication	Anti-inflammatory, antiallergic and COVID-19 protease inhibitory activities of phytochemicals from the Jordanian hawksbeard: identification, structure‒activity relationships, molecular modeling and impact on its folk medicinal uses
Authors of publication	Ebada, Sherif S.; Al-Jawabri, Nariman A.; Youssef, Fadia S.; El-Kashef, Dina H.; Knedel, Tim-Oliver; Albohy, Amgad; Korinek, Michal; Hwang, Tsong-Long; Chen, Bing-Hung; Lin, Guan-Hua; Lin, Chia-Yi; Aldalaien, Sa'ed M.; Disi, Ahmad M.; Janiak, Christoph; Proksch, Peter
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	62
Pages of publication	38128 - 38141
a	7.2577 ± 0.0003 Å
b	17.3639 ± 0.0008 Å
c	13.362 ± 0.0006 Å
α	90°
β	95.789 ± 0.002°
γ	90°
Cell volume	1675.32 ± 0.13 Å³
Cell temperature	136 ± 2 K
Ambient diffraction temperature	136 ± 2 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	0.0693
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.0987
Weighted residual factors for all reflections included in the refinement	0.1112
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
259586 (current)	2020-12-06	cif/ Adding structures of 7241674 via cif-deposit CGI script.	7241674.cif