Crystallography Open Database

Information card for entry 2212511

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Structure parameters

Chemical name	Ethyl 3-(2-hydroxy-5-methylphenyl)-1H-pyrazole-5-carboxylate
Formula	C13 H14 N2 O3
Calculated formula	C13 H14 N2 O3
SMILES	Cc1ccc(c(c1)c1cc(C(=O)OCC)[nH]n1)O
Title of publication	Ethyl 3-(2-hydroxy-5-methylphenyl)-1<i>H</i>-pyrazole-5-carboxylate
Authors of publication	Ge, Yan-Qing; Dong, Wen-Liang; Xia, Yong; Wei, Fang; Zhao, Bao-Xiang
Journal of publication	Acta Crystallographica Section E
Year of publication	2007
Journal volume	63
Journal issue	3
Pages of publication	o1313 - o1314
a	11.3626 ± 0.0002 Å
b	9.6712 ± 0.0002 Å
c	23.8238 ± 0.0004 Å
α	90°
β	93.17 ± 0.001°
γ	90°
Cell volume	2613.99 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0617
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1161
Weighted residual factors for all reflections included in the refinement	0.1314
Goodness-of-fit parameter for all reflections included in the refinement	0.938
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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