Crystallography Open Database

Information card for entry 2010062

2010061 << 2010062 >> 2010063

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Coordinates	2010062.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Methyl 5-cyano-1-[2-(methoxycarbonyl)phenyl]-4,5-dihydro-3-pyrazoloate
Formula	C14 H13 N3 O4
Calculated formula	C14 H13 N3 O4
SMILES	COC(=O)C1=NN(C(C1)C#N)c1ccccc1C(=O)OC
Title of publication	Methyl 5-cyano-1-[2-(methoxycarbonyl)phenyl]-4,5-dihydro-3-pyrazolecarboxylate
Authors of publication	Pilati, Tullio; Casalone, Gianluigi
Journal of publication	Acta Crystallographica Section C
Year of publication	1994
Journal volume	50
Journal issue	9
Pages of publication	1503 - 1505
a	8.657 ± 0.001 Å
b	9.234 ± 0.001 Å
c	18.372 ± 0.002 Å
α	93.59 ± 0.01°
β	97.44 ± 0.01°
γ	95.44 ± 0.01°
Cell volume	1445.5 ± 0.3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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 significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.049
Goodness-of-fit parameter for significantly intense reflections	2.08
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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