Crystallography Open Database

Information card for entry 7060977

Preview

Coordinates	7060977.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(2,6-Dichlorophenyl)-3-hydroxy-4H-chromen-4-one
Formula	C15 H8 Cl2 O3
Calculated formula	C15 H8 Cl2 O3
SMILES	Clc1c(C2Oc3ccccc3C(=O)C=2O)c(Cl)ccc1
Title of publication	X-ray characterization, Hirshfeld surface analysis, DFT calculations, in vitro and in silico lipoxygenase inhibition (LOX) studies of dichlorophenyl substituted 3-hydroxy-chromenones
Authors of publication	Ahmed, Muhammad Naeem; Ghias, Mehreen; Shah, Syed Wadood Ali; Shoaib, Mohammad; Tahir, Muhammad Nawaz; Ashfaq, Muhammad; Ibrahim, Mahmoud A. A.; Andleeb, Hina; Gil, Diego M.; Frontera, Antonio
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	42
Pages of publication	19928 - 19940
a	7.6464 ± 0.0005 Å
b	11.3272 ± 0.0007 Å
c	15.5325 ± 0.001 Å
α	90°
β	101.017 ± 0.003°
γ	90°
Cell volume	1320.51 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.1058
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
270478 (current)	2021-11-06	cif/ Updating files of 7060975, 7060976, 7060977 Original log message: Adding full bibliography for 7060975--7060977.cif.	7060977.cif
269388	2021-09-30	cif/ Adding structures of 7060975, 7060976, 7060977 via cif-deposit CGI script.	7060977.cif