Crystallography Open Database

Information card for entry 2241272

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Structure parameters

Chemical name	4-({(1<i>E</i>,2<i>E</i>)-3-[3-(4-Fluorophenyl)-1-isopropyl-1<i>H</i>-indol-2-yl]allylidene}amino)-5-methyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
Formula	C23 H22 F N5 S
Calculated formula	C23 H22 F N5 S
SMILES	S=C1N(/N=C/C=C/c2n(c3ccccc3c2c2ccc(F)cc2)C(C)C)C(=NN1)C
Title of publication	Crystal structure of 4-({(1<i>E</i>,2<i>E</i>)-3-[3-(4-fluorophenyl)-1-isopropyl-1<i>H</i>-indol-2-yl]allylidene}amino)-5-methyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
Authors of publication	Kulkarni, Ajaykumar D.; Rahman, Md. Lutfor; Mohd. Yusoff, Mashitah; Kwong, Huey Chong; Quah, Ching Kheng
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	11
Pages of publication	1411 - 1413
a	6.4388 ± 0.0008 Å
b	23.482 ± 0.003 Å
c	14.572 ± 0.003 Å
α	90°
β	100.501 ± 0.0019°
γ	90°
Cell volume	2166.3 ± 0.6 Å³
Cell temperature	297 K
Ambient diffraction temperature	297 K
Number of distinct elements	5
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	0.0768
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1113
Weighted residual factors for all reflections included in the refinement	0.1272
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
181913 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12.	2241272.cif 2241272.hkl
169995	2015-11-04	cif/ hkl/ Adding structures of 2241272 via cif-deposit CGI script.	2241272.cif 2241272.hkl