Methyl 5'-(2-hy-droxy-phen-yl)-4',5',6',7'-tetra-hydro-spiro-[2H-1-benzopyran-2,7'-1,2,4-triazolo[1,5-a]pyrimidine]-3-carboxyl-ate.

ABSTRACT: There are two crystallographically independent mol-ecules in the asymmetric unit of the title compound, C(21)H(18)N(4)O(4). The substituted benzopyran portion of one of the independent mol-ecules exhibits disorder [occupancy 0.5248?(18):0.4752?(18)], which was modelled by using two sets of atomic positions and restraints on the chemically equivalent bond lengths and angles. The central, partially saturated pyrimidine rings of both independent mol-ecules were found to assume unsymmetrical half-chair conformations. The hy-droxy-phenyl substituent occupies an equatorial position in both mol-ecules, and is rotated by 55.6?(1)° from the mean plane of the pyrimidine ring in one independent mol-ecule, and by 53.4?(1)° in the other. In the crystal, there are two types of inter-molecular hydrogen bond present: reciprocal N-H?N inter-actions join the two crystallographically independent mol-ecules into a dimer and O-H?N inter-actions link the dimers into sheets in the ab plane.

SUBMITTER: Kettmann V 

PROVIDER: S-EPMC3050238 | biostudies-other | 2010

REPOSITORIES: biostudies-other