Synthesis, Crystal Structure, and DFT Study of Ethyl 1-(2-(Hydroxyimino)-2-phenylethyl)-3-phenyl-1H-pyrazole-5-carboxylate

Table 1

Crystal data of title compound.

CCDC number	1060837
Empirical formula	C20H19N3O3
Formula weight	349.38
Crystal system, space group	Monoclinic, P2/c
Temperature (K)	293.15
, , (Å)	8.634(2), 9.616(2), 22.190(3)
(Å^3)	1818.3(4)
(°)	99.265(2)
	4
Radiation type	MoKa
(mm^−1)	0.088
Crystal size (mm)	0.14 × 0.19 × 0.23
Data collection
Diffractometer	Bruker SMART CCD area-detector diffractometer
Absorption correction	Multiscan (SADABS in SAINT; Bruker, 2002)
min, max	0.97, 0.99
Number of measured, independent, and observed [I > 2σ(I)] reflections	15059, 4196, 2690
	0.0307
Refinement [F^2 > 2σ(F^2)], (F^2), S	0.0573, 0.1751
Number of reflections	4196
Number of parameters	239
H-Atom treatment	Mixed
, (Å^−3)	0.71, −0.26