2-[2-Chloro-5-(trifluoro-methyl)-phen-yl]hexa-hydro-pyrimidine monohydrate.

ABSTRACT: The mol-ecule of the title compound, C(11)H(12)ClF(3)N(2)·H(2)O, is a substituted hexa-hydro-pyrimidine. There are two crystallographically independent mol-ecules (A and B) and two water mol-ecules in the asymmetric unit of the title compound. Inter-molecular C-H?Cl (× 2), C-H?F, and C-H?N (× 2) hydrogen bonds generate S(5) ring motifs. The dihedral angle between the two benzene rings is 8.17?(11)°. The F atoms in mol-ecule B are disordered over four positions with refined site-occupancies of ca 0.35/0.19/0.29/0.17 for the four components. In the crystal structure, mol-ecules are arranged into one-dimensional extended chains along the c axis and are further stacked along the a axis by directed four-membered O-H?O-H inter-actions, forming two-dimensional networks parallel to the ac plane. The short distances between the centroids of the benzene rings (3.8002-3.8327?Å) indicate the existence of ?-? inter-actions. In addition, the crystal structure is further stabilized by N-H?O, O-H?N (× 4), N-H?Cl and C-H?O (× 2) hydrogen-bonding inter-actions.

SUBMITTER: Fun HK 

PROVIDER: S-EPMC2960557 | biostudies-literature | 2008 Aug

REPOSITORIES: biostudies-literature