Crystallography Open Database

Information card for entry 8104659

Preview

Coordinates	8104659.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H16 F N3 O2
Calculated formula	C24 H16 F N3 O2
SMILES	Fc1ccc(/C=N/n2c(=O)nc(c3ccccc3)c(c2)C(=O)c2ccccc2)cc1
Title of publication	The crystal structure of 5-benzoyl-1-[(E)-(4-fluorobenzylidene)amino]-4-phenylpyrimidin-2(1H)-one, C24H16FN3O2
Authors of publication	Atioğlu, Zeliha; Karataş, Halis; Kökbudak, Zülbiye
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	5
Pages of publication	1035 - 1037
a	6.0024 ± 0.0005 Å
b	19.474 ± 0.002 Å
c	8.3531 ± 0.0008 Å
α	90°
β	91.75 ± 0.009°
γ	90°
Cell volume	975.94 ± 0.16 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0631
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.0733
Weighted residual factors for all reflections included in the refinement	0.0832
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation probe	x-ray
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
273487 (current)	2022-03-07	cif/ Adding structures of 8104659 via cif-deposit CGI script.	8104659.cif