Crystallography Open Database

Information card for entry 2202522

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Structure parameters

Chemical name	Ethyl 3-methyl-1-(2,4-dinitrophenyl)-1H-pyrazole-4-carboxylate
Formula	C13 H12 N4 O6
Calculated formula	C13 H12 N4 O6
SMILES	O=C(OCC)c1c(nn(c1)c1c(N(=O)=O)cc(N(=O)=O)cc1)C
Title of publication	Ethyl 3-methyl-1-(2,4-dinitrophenyl)-1<i>H</i>-pyrazole-4-carboxylate
Authors of publication	S. Etti; G. Shanmugam; M. N. Ponnuswamy; R. Sridhar; R. Murugan; P. T. Perumal; K.Ravikumar
Journal of publication	Acta Crystallographica Section E
Year of publication	2003
Journal volume	59
Journal issue	11
Pages of publication	o1835 - o1837
a	7.7531 ± 0.0008 Å
b	9.7146 ± 0.001 Å
c	11.4051 ± 0.0012 Å
α	113.649 ± 0.002°
β	92.989 ± 0.002°
γ	109.089 ± 0.002°
Cell volume	726.74 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0532
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1195
Weighted residual factors for all reflections included in the refinement	0.128
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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