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3-(2-Amino-ethyl)-2-anilinoquinazolin-4(3H)-one methanol hemisolvate.

ABSTRACT: The title methanol hemisolvated quinazolin-(3H)-one, C(16)H(16)N(4)O·0.5CH(3)OH, has an anilino substituent in the 2-position and an amino-ethyl substituent in the 3-position of the planar fused-ring system (r.m.s. deviation = 0.019 Å). The anilino N atom donates an intramolecular hydrogen bond to the amino-ethyl N atom. The mol-ecule and the solvent methanol mol-ecule are linked by N-H⋯N, N-H⋯O and O-H⋯O hydrogen bonds. The methanol mol-ecule is disordered over two equally occupied positions about a twofold rotation axis.

SUBMITTER: Gao T

PROVIDER: S-EPMC2971964 | biostudies-literature |

REPOSITORIES: biostudies-literature

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3-(2-Amino-ethyl)-2-(4-chloro-anilino)-quinazolin-4(3H)-one methanol 0.75-solvate.

Project description:In the asymmetric unit of the title compound, C(16)H(15)ClN(4)O·0.75CH(3)OH, there are two independent quinazolin-4(3H)-one mol-ecules and one and a half methanol mol-ecules. One of the methanol mol-ecules is disordered over two positions with equal occupancies. The dihedral angles between the quinazoline ring system and the chloro-benzene ring in the two quinazolin-4(3H)-one mol-ecules are essentially the same, at 39.83 (1) and 39.84 (1)°. Intra-molecular N-H⋯N and O-H⋯O, and inter-molecular N-H⋯O and N-H⋯N hydrogen bonds are observed. In addition, π-π stacking inter-actions, with centroid-to-centroid distances of 3.654 (1), 3.766 (1) and 3.767 (1) Å, and weak C-H⋯π inter-actions, are observed.

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Project description:The asymmetric unit of the title compound, C(11)H(11)N(3)S(2)·0.5CH(4)O, contains four thio-semicarbazone mol-ecules and two methanol solvent mol-ecules. Each hydrazinecarbothio-amide mol-ecule adopts an E configuration with respect to the C=N double bond and is stabilized by an intra-molecular N-H?N hydrogen bond, resulting in an S(5) ring motif. In the crystal structure, an extensive network of N-H?O, N-H?N, O-H?S and N-H?S hydrogen bonds and weak C-H?O, C-H?N and C-H?S contacts together with an S?S [3.5958?(14)?Å] and a C-H?? inter-action form a three-dimensional network.

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