Crystallography Open Database

Information card for entry 2203734

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Structure parameters

Chemical name	Ethyl 3-methyl-1-(3-methylbenzoyl)-5-(methylsulfanyl)-1H-pyrazole-4-carboxylate
Formula	C16 H18 N2 O3 S
Calculated formula	C16 H18 N2 O3 S
SMILES	S(c1nn(C(=O)c2cccc(c2)C)c(c1C(=O)OCC)C)C
Title of publication	Ethyl 3-methyl-1-(3-methylbenzoyl)-5-(methylsulfanyl)-1<i>H</i>-pyrazole-4-carboxylate
Authors of publication	Li-Rong Wen; Gui-Long Zhao; Ming Li; Xue-Mei Li; Shu-Sheng Zhang; Ping-Kai Ouyang
Journal of publication	Acta Crystallographica Section E
Year of publication	2004
Journal volume	60
Journal issue	6
Pages of publication	o1026 - o1028
a	7.677 ± 0.003 Å
b	9.228 ± 0.003 Å
c	12.271 ± 0.004 Å
α	81.745 ± 0.005°
β	73.352 ± 0.005°
γ	73.583 ± 0.005°
Cell volume	797.1 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0583
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.0992
Weighted residual factors for all reflections included in the refinement	0.1089
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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