Crystal structure of 2-[4-(methylsulfanyl)quinazolin-2-yl]-1-phenylethanol

Abstract

In the molecule of the title compound, C 17 H 16 N 2 OS, the almost planar methylsulfanylquinazoline group [the methyl C atom deviates by 0.032 (2) Å from the plane through the ring system] forms an interplanar angle of 76.26 (4) with the plane of the phenyl group. An intramolecular O-HÁ Á ÁN hydrogen bond is present between the quinazoline and hydroxy groups. In the crystal, molecules are stacked along the b-axis direction.

Spectroscopic Investigations and DFT Calculations on 3-(Diacetylamino)-2-ethyl-3H-quinazolin-4-one

“…The values found or calculated for 2 are consistent with values found experimentally or computationally for corresponding bonds and angles in related compounds such as 2ethyl-3H-quinazoline-4-thione (experimental values available [40]), 3-amino-2-phenyl-3H-quinazolin-4-one (values calculated using the B3LYP/6-31G * , B3LYP/6-311++G(d,p), and M06-2X methods available [41]), 3-(4-methoxybenzylideneamino)-2-phenyl-3H-quinazolin-4-one (values calculated using the B3LYP/6-31G * basis set available [42]), methyl 3,5dibromo-2-diacetylaminobenzoate (experimental data available [43]), and N-(1-diacetylamino-1H-tetrazol-5-yl)acetamide (experimental data available [44]). Figure 1, the molecule has 35 atoms, so there are 105 motions, 3 of which are translational, 3 of which are rotational, and 99 of which are vibration modes.…”