Crystallography Open Database

Information card for entry 2204666

2204665 << 2204666 >> 2204667

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Structure parameters

Chemical name	2-(2-Fluoro-5-methylbenzoyl)-N-phenyl-2-(1H-1,2,4-triazol-1-yl)ethanethioamide
Formula	C18 H15 F N4 O S
Calculated formula	C18 H15 F N4 O S
SMILES	S=C(Nc1ccccc1)C(n1ncnc1)C(=O)c1c(F)ccc(C)c1
Title of publication	2-(2-Fluoro-5-methylbenzoyl)-<i>N</i>-phenyl-2-(1<i>H</i>-1,2,4-triazol-1-yl)ethanethioamide
Authors of publication	Liangzhong Xu; Yongqi Qin; Chongyi Zhu; Shuanghua Yang; Kai Li
Journal of publication	Acta Crystallographica Section E
Year of publication	2004
Journal volume	60
Journal issue	12
Pages of publication	o2207 - o2208
a	23.939 ± 0.005 Å
b	7.143 ± 0.0014 Å
c	22.029 ± 0.004 Å
α	90°
β	113.73 ± 0.03°
γ	90°
Cell volume	3448.4 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1686
Residual factor for significantly intense reflections	0.0639
Weighted residual factors for significantly intense reflections	0.0881
Weighted residual factors for all reflections included in the refinement	0.1104
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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