Crystallography Open Database

Information card for entry 1548671

Preview

Coordinates	1548671.cif
Structure factors	1548671.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	4-(4-Bromophenyl)-2-(3-(4-chlorophenyl)-5-{3-[5-methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]-1-phenyl-1<i>H</i>-pyrazol-4-yl}-4,5-dihydro-1<i>H</i>-pyrazol-1-yl)thiazole
Formula	C37 H28 Br Cl N8 S
Calculated formula	C37 H28 Br Cl N8 S
SMILES	c1(ccc(cc1)Br)c1csc(n1)N1C(CC(=N1)c1ccc(cc1)Cl)c1cn(c2ccccc2)nc1c1c(C)n(c2ccc(cc2)C)nn1
Title of publication	4-(4-Bromophenyl)-2-(3-(4-chlorophenyl)-5-{3-[5-methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]-1-phenyl-1<i>H</i>-pyrazol-4-yl}-4,5-dihydro-1<i>H</i>-pyrazol-1-yl)thiazole
Authors of publication	El-Hiti, Gamal A.; Mohamed, Hanan 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	x180036
a	10.422 ± 0.0007 Å
b	13.4232 ± 0.0005 Å
c	23.8943 ± 0.0014 Å
α	90°
β	90.198 ± 0.006°
γ	90°
Cell volume	3342.7 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.1355
Residual factor for significantly intense reflections	0.0625
Weighted residual factors for significantly intense reflections	0.147
Weighted residual factors for all reflections included in the refinement	0.1833
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
205179 (current)	2018-01-13	cif/ hkl/ Adding structures of 1548671 via cif-deposit CGI script.	1548671.cif 1548671.hkl