Crystallography Open Database

Information card for entry 2217036

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Structure parameters

Chemical name	Ethyl 5-(ethoxycarbonyl)-3-(4-methoxyphenyl)-1<i>H</i>-pyrazole-1-acetate
Formula	C17 H20 N2 O5
Calculated formula	C17 H20 N2 O5
SMILES	COc1ccc(cc1)c1cc(C(=O)OCC)n(CC(=O)OCC)n1
Title of publication	Ethyl 5-(ethoxycarbonyl)-3-(4-methoxyphenyl)-1<i>H</i>-pyrazole-1-acetate
Authors of publication	Dong, Wen-Liang; Ge, Yan-Qing; Zhao, Bao-Xiang
Journal of publication	Acta Crystallographica Section E
Year of publication	2008
Journal volume	64
Journal issue	1
Pages of publication	o64 - o64
a	7.4267 ± 0.0001 Å
b	11.0511 ± 0.0002 Å
c	11.7139 ± 0.0002 Å
α	106.721 ± 0.001°
β	97.898 ± 0.001°
γ	106.796 ± 0.001°
Cell volume	855.59 ± 0.03 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.078
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1427
Weighted residual factors for all reflections included in the refinement	0.1659
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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