Remarkable Conversion of 2-Thioxo-2,3-dihydroquinazolin-4(1H)-ones into the Corresponding Quinazoline-2,4(1H,3H)-diones: Spectroscopic Analysis and X-Ray Crystallography

Table 3

Experimental X-ray details for the structure of 6-methyl-3-phenylquinazoline-2,4(1H,3H)-dione (11).

(A) Crystal data
Empirical formula, formula weight	C15H12N2O2, 252.27
Crystal color, habit	Plate, colorless
Crystal dimensions	0.60 × 0.39 × 0.21
Crystal system	Triclinic
Lattice parameters	a = 7.8495 (13)Å
	b = 12.456 (2)Å
	c = 13.350 (2)Å
	α = 103.322 (3)°
	β = 90.002 (3)°
	γ = 102.671 (4)°  = 1237.5 (4) Å^3
Space group	P-1
Z value	4
Dcalc	1.343 g/cm^3
F000	524.0
μ (Mo Kα)	0.088 mm^−1
(B) Intensity measurements
Diffractometer	Bruker APEX-II CCD diffractometer
Radiation	Mo Kα (λ = 0.71073 Å) graphite monochromated
Temperature	100 K
Tmin, Tmax	0.949, 0.982
Scan type	φ and ω scans
θmin,θmax	1.57°, 25.03°
No. of measured, independent, and observed [I > 2σ(I)] reflections	4380, 4380, 3202
Rint	0.0000
Corrections	Multiscan, SADABS Bruker 2014
(C) Structure refinement
Structure solution	Direct methods
Refinement	Full-matrix least-squares
H atom treatment	H atoms treated by a mixture of independent and constrained refinement
R[F [2] > 2σ(F [2])]	0.0592
wR(F [2])	0.1699
S	1.039
No. of reflections to calc wR	4380
No. of parameters	345
No. of restraints	0
No. of reflections to calc R	3202
Goodness of fit indicator	1.039
Maximum peak in final diff. map	0.40e^−/Å^3
Minimum peak in final diff. map	−0.28e^−/Å^3