Redetermination of loperamide monohydrate.

ABSTRACT: The structure of the title compound {systematic name: 4-[4-(4-chloro-phen-yl)-4-hy-droxy-piperidin-1-yl]-N,N-dimethyl-2,2-di-phenyl-butanamide monohydrate}, C(29)H(33)ClN(2)O(2)·H(2)O, has been redetermined at 170?(2)?K. The redetermination is of significantly higher precision than the previous structure determination at room temperature and includes the H-atom coordinates that were not included in the previous report [Germain et al. (1977 ?). Acta Cryst. B33, 942-944]. It consists of a piperidin-1-yl ring in a distorted chair conformation, with the N,N-dimethyl-?,?-diphenyl-butyramide and the 4-chloro-phenyl and hy-droxy groups bonded in para positions and an external water mol-ecule within the asymmetric unit. The dihedral angles between the mean plane of the piperidine ring and the 4-chloro-phenyl and two benzene rings are 83.4?(5), 76.4?(2) and 85.9?(2)°, respectively. The two benzene rings are inclined to one another by 50.8?(6)°. In the crystal, mol-ecules are linked by O-H?O and O-H?N hydrogen bonds and weak C-H?O intermolecular interactions, forming an infinite two-dimensional network along [110].

SUBMITTER: Jasinski JP 

PROVIDER: S-EPMC3275278 | biostudies-literature | 2012 Feb

REPOSITORIES: biostudies-literature