Crystallography Open Database

Information card for entry 1548682

Preview

Structure parameters

Chemical name	(<i>E</i>)-3-(4-Fluorophenyl)-1-[1-(4-fluorophenyl)-5-methyl-1<i>H</i>-1,2,3-triazol-4-yl]prop-2-en-1-one
Formula	C18 H13 F2 N3 O
Calculated formula	C18 H13 F2 N3 O
SMILES	c1(ccc(cc1)n1c(C)c(C(=O)/C=C/c2ccc(cc2)F)nn1)F
Title of publication	(<i>E</i>)-3-(4-Fluorophenyl)-1-[1-(4-fluorophenyl)-5-methyl-1<i>H</i>-1,2,3-triazol-4-yl]prop-2-en-1-one
Authors of publication	El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Alotaibi, Mohammad Hayal; Hegazy, Amany S.; Kariuki, Benson M.
Journal of publication	IUCrData
Year of publication	2018
Journal volume	3
Journal issue	1
Pages of publication	x171841
a	8.1891 ± 0.0004 Å
b	14.1804 ± 0.0006 Å
c	14.505 ± 0.0006 Å
α	68.075 ± 0.004°
β	84.22 ± 0.004°
γ	74.627 ± 0.004°
Cell volume	1506.65 ± 0.13 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	0.0863
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1202
Weighted residual factors for all reflections included in the refinement	0.1409
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
205190 (current)	2018-01-13	cif/ hkl/ Adding structures of 1548682 via cif-deposit CGI script.	1548682.cif 1548682.hkl