Crystallography Open Database

Information card for entry 1548730

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Structure parameters

Chemical name	(<i>E</i>)-1-(4-Bromophenyl)-3-[3-(5-methyl-1-phenyl-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	C27 H20 Br N5 O
Calculated formula	C27 H20 Br N5 O
SMILES	Brc1ccc(cc1)C(=O)/C=C/c1c(nn(c1)c1ccccc1)c1nnn(c1C)c1ccccc1
Title of publication	(<i>E</i>)-1-(4-Bromophenyl)-3-[3-(5-methyl-1-phenyl-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	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	x180069
a	15.0387 ± 0.0012 Å
b	6.8105 ± 0.0003 Å
c	24.385 ± 0.002 Å
α	90°
β	106.473 ± 0.008°
γ	90°
Cell volume	2395 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1264
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1492
Weighted residual factors for all reflections included in the refinement	0.1878
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
205437 (current)	2018-01-20	cif/ hkl/ Adding structures of 1548730 via cif-deposit CGI script.	1548730.cif 1548730.hkl