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Crystal structure of the α-racemate of methohexital.

Gelbrich T, Griesser UJ - Acta Crystallogr E Crystallogr Commun (2015)

Bottom Line: These inter-actions result in an inversion dimer which displays a central R 2 (2)(8) ring motif.This dimer is topologically distinct from that of the previously reported (SbRh ) form, which is, however, also based on an R 2 (2)(8) motif.The methyl group at the 1-position of the pyrimidine-trione ring in the title structure is disordered over two sets of sites in a 0.57 (2):0.43 (2) ratio.

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Affiliation: Institute of Pharmacy, University of Innsbruck, Innrain 52c, 6020 Innsbruck, Austria.

ABSTRACT
Mol-ecules of the title compound, C14H18N2O3 [systematic name: 5-allyl-5-(hex-3-yn-2-yl)-1-methylpyrimidine-2,4,6(1H,3H,5H)-trione in the (RbSh )/(SbRh ) racemic form], are connected by mutual N-H⋯O=C hydrogen bonds in which the carbonyl group at the 2-position of the pyrimidine-trione ring is employed. These inter-actions result in an inversion dimer which displays a central R 2 (2)(8) ring motif. This dimer is topologically distinct from that of the previously reported (SbRh ) form, which is, however, also based on an R 2 (2)(8) motif. The methyl group at the 1-position of the pyrimidine-trione ring in the title structure is disordered over two sets of sites in a 0.57 (2):0.43 (2) ratio.

No MeSH data available.


The mol­ecular structure of the title compound with displacement ellipsoids drawn at the 50% probability level; hydrogen atoms are drawn as spheres of arbitrary size.
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fig1: The mol­ecular structure of the title compound with displacement ellipsoids drawn at the 50% probability level; hydrogen atoms are drawn as spheres of arbitrary size.

Mentions: This study confirmed the presence of the (RbSh)/(SbRh) racemate. The mol­ecule (Fig. 1 ▸) displays an approximately planar pyrimidine­trione unit in which the oxygen atoms of the C2 and C4 carbonyl groups lie at distances of −0.160 (2) and 0.156 (2) Å from the mean plane of the six-membered ring (r.m.s. deviation = 0.046 Å). The conformation of the two 5-substituents of the ring is characterized by three parameters, the torsion angles C5—C7—C8—C9 of −103.3 (2) and C10—C5—C7—C8 of −171.51 (13)° and the pseudo-torsion angle C5—C10⋯C13–C14 of 23.2 (2)°.


Crystal structure of the α-racemate of methohexital.

Gelbrich T, Griesser UJ - Acta Crystallogr E Crystallogr Commun (2015)

The mol­ecular structure of the title compound with displacement ellipsoids drawn at the 50% probability level; hydrogen atoms are drawn as spheres of arbitrary size.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4384543&req=5

fig1: The mol­ecular structure of the title compound with displacement ellipsoids drawn at the 50% probability level; hydrogen atoms are drawn as spheres of arbitrary size.
Mentions: This study confirmed the presence of the (RbSh)/(SbRh) racemate. The mol­ecule (Fig. 1 ▸) displays an approximately planar pyrimidine­trione unit in which the oxygen atoms of the C2 and C4 carbonyl groups lie at distances of −0.160 (2) and 0.156 (2) Å from the mean plane of the six-membered ring (r.m.s. deviation = 0.046 Å). The conformation of the two 5-substituents of the ring is characterized by three parameters, the torsion angles C5—C7—C8—C9 of −103.3 (2) and C10—C5—C7—C8 of −171.51 (13)° and the pseudo-torsion angle C5—C10⋯C13–C14 of 23.2 (2)°.

Bottom Line: These inter-actions result in an inversion dimer which displays a central R 2 (2)(8) ring motif.This dimer is topologically distinct from that of the previously reported (SbRh ) form, which is, however, also based on an R 2 (2)(8) motif.The methyl group at the 1-position of the pyrimidine-trione ring in the title structure is disordered over two sets of sites in a 0.57 (2):0.43 (2) ratio.

View Article: PubMed Central - HTML - PubMed

Affiliation: Institute of Pharmacy, University of Innsbruck, Innrain 52c, 6020 Innsbruck, Austria.

ABSTRACT
Mol-ecules of the title compound, C14H18N2O3 [systematic name: 5-allyl-5-(hex-3-yn-2-yl)-1-methylpyrimidine-2,4,6(1H,3H,5H)-trione in the (RbSh )/(SbRh ) racemic form], are connected by mutual N-H⋯O=C hydrogen bonds in which the carbonyl group at the 2-position of the pyrimidine-trione ring is employed. These inter-actions result in an inversion dimer which displays a central R 2 (2)(8) ring motif. This dimer is topologically distinct from that of the previously reported (SbRh ) form, which is, however, also based on an R 2 (2)(8) motif. The methyl group at the 1-position of the pyrimidine-trione ring in the title structure is disordered over two sets of sites in a 0.57 (2):0.43 (2) ratio.

No MeSH data available.