Crystallography Open Database

Information card for entry 1548800

Preview

Coordinates	1548800.cif
Structure factors	1548800.hkl
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(<i>E</i>)-1-[5-Methyl-1-(<i>p</i>-tolyl)-1<i>H</i>-1,2,3-triazol-4-yl]-3-{3-[5-methyl-1-(<i>p</i>-tolyl)-1<i>H</i>-1,2,3-triazol-4-yl]-1-phenyl-1<i>H</i>-pyrazol-4-yl}prop-2-en-1-one
Formula	C32 H28 N8 O
Calculated formula	C32 H28 N8 O
SMILES	O=C(/C=C/c1c(nn(c1)c1ccccc1)c1nnn(c2ccc(cc2)C)c1C)c1nnn(c1C)c1ccc(cc1)C
Title of publication	(<i>E</i>)-1-[5-Methyl-1-(<i>p</i>-tolyl)-1<i>H</i>-1,2,3-triazol-4-yl]-3-{3-[5-methyl-1-(<i>p</i>-tolyl)-1<i>H</i>-1,2,3-triazol-4-yl]-1-phenyl-1<i>H</i>-pyrazol-4-yl}prop-2-en-1-one
Authors of publication	Abu El-Enin, Mohammed Abu Bakr; Abdel-Wahab, Bakr F.; Baashen, Mohammed; Ghabbour, Hazem A.; El-Hiti, Gamal A.
Journal of publication	IUCrData
Year of publication	2017
Journal volume	2
Journal issue	12
Pages of publication	x171729
a	6.6115 ± 0.0004 Å
b	15.2036 ± 0.0009 Å
c	15.3021 ± 0.0008 Å
α	63.536 ± 0.002°
β	83.76 ± 0.002°
γ	85.214 ± 0.002°
Cell volume	1367.75 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0909
Residual factor for significantly intense reflections	0.0582
Weighted residual factors for significantly intense reflections	0.1365
Weighted residual factors for all reflections included in the refinement	0.1543
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
205747 (current)	2018-01-26	cif/ hkl/ Adding structures of 1548800 via cif-deposit CGI script.	1548800.cif 1548800.hkl