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

Table 3

Selected experimental and theoretical geometrical parameters of title compound.

Bond type	Calculated data		Experimental data	Atomic number
	Monomer	Dimer
O-H	0.96366	0.82034	0.85(1)	O(1)-H(1)
N-O	1.40710	1.38079	1.382(3)	N(1)-O(1)
C=N	1.27849	1.29849	1.298(3)	C(1)-N(1)
C-C	1.51621	1.50113	1.502(3)	C(1)-C(2)
C-C	1.48329	1.47365	1.472(3)	C(1)-C(15)
N-N	1.33374	1.34626	1.347(2)	N(2)-N(3)
C=O	1.21574	1.19728	1.198(3)	C(6)-O(3)
C-O	1.34447	1.32638	1.326(3)	C(6)-O(2)
C-N	1.37160	1.35496	1.355(2)	C(5)-N(2)
C=N	1.34089	1.33854	1.338(2)	C(3)-N(3)
C-C	1.51153	1.48621	1.486(5)	C(7)-C(8)
C=C	1.38405	1.37172	1.371(3)	C(4)-C(5)
C=C	1.40663	1.39875	1.398(3)	C(3)-C(4)
N-O-H	102.132	109.472	104(2)	N(1)-O(1)-H(1)
O-N=C	113.709	111.984	111.8(2)	C(1)-N(1)-O(1)
N=C-C	116.326	114.806	114.7(2)	N(1)-C(1)-C(15)
C-C-C	120.278	120.387	120.5(2)	C(16)-C(15)-C(1)
N=C-C	123.507	123.628	123.7(2)	N(1)-C(1)-C(2)
C-C-N	111.805	112.751	112.8(2)	N(2)-C(2)-C(1)
C-N-N	118.218	118.666	118.6(2)	N(3)-N(2)-C(2)
N-C-C	124.600	123.927	123.9(2)	N(2)-C(5)-C(6)
C-C-O	125.689	126.451	126.4(2)	O(3)-C(6)-C(5)
C-C-O	110.964	109.733	109.8(2)	O(2)-C(6)-C(5)
N-C-C	120.850	121.304	121.3(2)	N(3)-C(3)-C(9)