Table 1.

Crystal data and structure refinement for synthesized cyanoximes.

	H(MCO), 5	H(PiPCO), 2
Empirical formula	C7 H9 N3 O3	C8 H11 N3 O2
Formula weight	181.20	183.17
Temperature	120(2) K	120(2) K
Wavelength, Mo	0.71073 Å	0.71073 Å
Crystal system	Orthorhombic	Monoclinic
Space group	P 21 21 21	P 21/c
Unit cell dimensions	a = 6.7259(4) Å	a = 6.3513(16) Å.
	b = 9.4836(6) Å	b = 13.942(4) Å
	c = 13.2127(9) Å	c = 10.580(3) Å
	α= 90°	α= 90°
	β= 90°	β= 95.003(3)°
	γ = 90°	γ = 90°
Volume	842.78(9) Å3	909.2(2) Å3
Z	4	4
Density (calculated), Mg/m3	1.444	1.324
Absorption coefficient, mm−1	0.115	0.098
F(000)	384	384
Crystal size, mm	0.56 × 0.37 × 0.31	0.51 × 0.32 × 0.18
Index ranges	−9<=h<=9	−8<=h<=8
	−12<=k<=12	−19<=k<=19
	−18<=l<=18	−14<=l<=14
Reflections collected	10780	12040
Independent reflections	2200 [R(int) = 0.0275]	2512 [R(int) = 0.0381]
Refinement method	Full-matrix least-squares on F2
Data / restraints / parameters	2200 / 0 / 118	2512 / 4 / 145
Goodness-of-fit on F2	1.052	1.039
Final R indices [I>2σ (I)]	R1=0.0308, wR2=0.0761	R =0.050, wR2=0.1062
R indices (all data)	R1=0.0332, wR2=0.0782	R1=0.071, wR2=0.1177
Absolute structure parameter	−0.1(9)	n/a
Largest diff. peak and hole, e. Å−3	0.262 and −0.195	0.323 and −0.367