Crystallography Open Database

Information card for entry 1549563

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Structure parameters

Chemical name	(<i>E</i>)-1-[5-Methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one
Formula	C19 H16 N4 O3
Calculated formula	C19 H16 N4 O3
SMILES	c1(ccc(cc1)/C=C/C(=O)c1c(C)n(c2ccc(cc2)C)nn1)N(=O)=O
Title of publication	(<i>E</i>)-1-[5-Methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one
Authors of publication	El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Mostafa, Mohamed S.; Khidre, Rizk E.; Hegazy, Amany S.; Kariuki, Benson M.
Journal of publication	IUCrData
Year of publication	2018
Journal volume	3
Journal issue	6
Pages of publication	x180841
a	37.0489 ± 0.0016 Å
b	13.3154 ± 0.0007 Å
c	6.917 ± 0.0004 Å
α	90°
β	93.771 ± 0.004°
γ	90°
Cell volume	3404.9 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1747
Residual factor for significantly intense reflections	0.0756
Weighted residual factors for significantly intense reflections	0.2124
Weighted residual factors for all reflections included in the refinement	0.2667
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
208416 (current)	2018-06-15	cif/ hkl/ Adding structures of 1549563 via cif-deposit CGI script.	1549563.cif 1549563.hkl