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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.

Kettmann V, Světlík J - Acta Crystallogr Sect E Struct Rep Online (2010)

Bottom Line: 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.

View Article: PubMed Central - HTML - PubMed

Affiliation: Faculty of Pharmacy, Comenius University, Odbojarov 10, SK-83232 Bratislava, Slovakia.

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.

No MeSH data available.


Related in: MedlinePlus

Displacement ellipsoid plot of the two independent molecules of (I) with the labelling scheme for the non-H atoms, which are drawn as 35% probability ellipsoids. The minor disorder component of molecule B is omitted for clarity. Hydrogen bonds are illustrated by dashed lines.
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Fap1: Displacement ellipsoid plot of the two independent molecules of (I) with the labelling scheme for the non-H atoms, which are drawn as 35% probability ellipsoids. The minor disorder component of molecule B is omitted for clarity. Hydrogen bonds are illustrated by dashed lines.


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.

Kettmann V, Světlík J - Acta Crystallogr Sect E Struct Rep Online (2010)

Displacement ellipsoid plot of the two independent molecules of (I) with the labelling scheme for the non-H atoms, which are drawn as 35% probability ellipsoids. The minor disorder component of molecule B is omitted for clarity. Hydrogen bonds are illustrated by dashed lines.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC3050238&req=5

Fap1: Displacement ellipsoid plot of the two independent molecules of (I) with the labelling scheme for the non-H atoms, which are drawn as 35% probability ellipsoids. The minor disorder component of molecule B is omitted for clarity. Hydrogen bonds are illustrated by dashed lines.
Bottom Line: 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.

View Article: PubMed Central - HTML - PubMed

Affiliation: Faculty of Pharmacy, Comenius University, Odbojarov 10, SK-83232 Bratislava, Slovakia.

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.

No MeSH data available.


Related in: MedlinePlus