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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.


Overlay of the mol­ecule of the α-racemate (denoted X) with the two independent mol­ecules (A, B) of the previously reported (SbRh) form, generated by least-squares fits of their 1-methyl-2,4,6-pyrimidine­trione units (ten non-H atomic positions).
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fig2: Overlay of the mol­ecule of the α-racemate (denoted X) with the two independent mol­ecules (A, B) of the previously reported (SbRh) form, generated by least-squares fits of their 1-methyl-2,4,6-pyrimidine­trione units (ten non-H atomic positions).

Mentions: The previously reported (SbRh) form contains two independent mol­ecules (denoted A and B), which differ from the mol­ecule of the title structure in the conformation adopted by the terminal groups of both 5-substituents (Fig. 2 ▸). Specifically, in mol­ecule A, the torsion angle analogous to C5—C7—C8—C9 in the present α-racemate is 125.3°, and the pseudo-torsion angles analogous to C5—C10⋯C13—C14 of the title structure are −15.4° (A) and −26.3° (B).


Crystal structure of the α-racemate of methohexital.

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

Overlay of the mol­ecule of the α-racemate (denoted X) with the two independent mol­ecules (A, B) of the previously reported (SbRh) form, generated by least-squares fits of their 1-methyl-2,4,6-pyrimidine­trione units (ten non-H atomic positions).
© Copyright Policy - open-access
Related In: Results  -  Collection

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

fig2: Overlay of the mol­ecule of the α-racemate (denoted X) with the two independent mol­ecules (A, B) of the previously reported (SbRh) form, generated by least-squares fits of their 1-methyl-2,4,6-pyrimidine­trione units (ten non-H atomic positions).
Mentions: The previously reported (SbRh) form contains two independent mol­ecules (denoted A and B), which differ from the mol­ecule of the title structure in the conformation adopted by the terminal groups of both 5-substituents (Fig. 2 ▸). Specifically, in mol­ecule A, the torsion angle analogous to C5—C7—C8—C9 in the present α-racemate is 125.3°, and the pseudo-torsion angles analogous to C5—C10⋯C13—C14 of the title structure are −15.4° (A) and −26.3° (B).

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.