Crystallography Open Database

Information card for entry 7219363

7219362 << 7219363 >> 7219364

Preview

Coordinates	7219363.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-(2-(4-fluorobenzyl)-6-(4-methoxyphenyl)pyrimidin-4-yl)-2H-chromen-2-one
Formula	C27 H19 F N2 O3
Calculated formula	C27 H19 F N2 O3
SMILES	Fc1ccc(Cc2nc(cc(n2)c2c(=O)oc3c(c2)cccc3)c2ccc(OC)cc2)cc1
Title of publication	Microwave-assisted synthesis of new fluorinated coumarin‒pyrimidine hybrids as potent anticancer agents, their DNA cleavage and X-ray crystal studies
Authors of publication	Hosamani, Kallappa. M.; Reddy, Dinesh S.; Devarajegowda, Hirihalli. C.
Journal of publication	RSC Adv.
Year of publication	2015
Journal volume	5
Journal issue	15
Pages of publication	11261
a	8.133 ± 0.0002 Å
b	10.2945 ± 0.0002 Å
c	12.7544 ± 0.0003 Å
α	101.192 ± 0.001°
β	90.344 ± 0.001°
γ	95.499 ± 0.001°
Cell volume	1042.4 ± 0.04 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0469
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.1056
Weighted residual factors for all reflections included in the refinement	0.1119
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
180524 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/93.	7219363.cif
130051	2015-01-22	cif/ Adding structures of 7219362, 7219363 via cif-deposit CGI script.	7219363.cif