Crystallography Open Database

Information card for entry 1550647

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Structure parameters

Chemical name	2-[5-(4-Fluorophenyl)-3-(4-methylphenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-4-(5-methyl-1-phenyl-1<i>H</i>-1,2,3-triazol-4-yl)thiazole
Formula	C28 H23 F N6 S
Calculated formula	C28 H23 F N6 S
SMILES	c1(ccccc1)n1c(C)c(c2csc(n2)N2[C@H](CC(=N2)c2ccc(cc2)C)c2ccc(cc2)F)nn1
Title of publication	2-[5-(4-Fluorophenyl)-3-(4-methylphenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-4-(5-methyl-1-phenyl-1<i>H</i>-1,2,3-triazol-4-yl)thiazole
Authors of publication	El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Yousif, Emad; Alotaibi, Mohammad Hayal; Hegazy, Amany S.; Kariuki, Benson M.
Journal of publication	IUCrData
Year of publication	2019
Journal volume	4
Journal issue	2
Pages of publication	x190240
a	6.493 ± 0.0007 Å
b	13.8065 ± 0.001 Å
c	27.539 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2468.8 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0975
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1072
Weighted residual factors for all reflections included in the refinement	0.1296
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
213814 (current)	2019-02-23	cif/ hkl/ Adding structures of 1550647 via cif-deposit CGI script.	1550647.cif 1550647.hkl