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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 N—H⋯O=C hydrogen-bonded inversion dimer displaying a central (8) ring. These inter­actions (dotted lines) involve the carbonyl group at the 2-position of the six-membered ring. O and H atoms engaged in hydrogen bonding are drawn as spheres.
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fig3: The N—H⋯O=C hydrogen-bonded inversion dimer displaying a central (8) ring. These inter­actions (dotted lines) involve the carbonyl group at the 2-position of the six-membered ring. O and H atoms engaged in hydrogen bonding are drawn as spheres.

Mentions: Two mol­ecules are linked to one another by two mutual anti­parallel N—H⋯O=C bonds so that an inversion dimer is formed (Table 1 ▸, Fig. 3 ▸), which displays a central (8) ring motif (Etter et al., 1990 ▸; Bernstein et al., 1995 ▸). This inter­action involves the carbonyl group at the 2-position of the ring. The (8) ring motif is also present in the (SbRh) form (Brunner et al., 2003 ▸) where it connects the two crystallographically independent mol­ecules. However, in this case the dimer is based on two topologically distinct N—H⋯O=C inter­actions which involve the carbonyl groups at the 4-position of the ring of mol­ecule A and at the 2-position of mol­ecule B.


Crystal structure of the α-racemate of methohexital.

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

The N—H⋯O=C hydrogen-bonded inversion dimer displaying a central (8) ring. These inter­actions (dotted lines) involve the carbonyl group at the 2-position of the six-membered ring. O and H atoms engaged in hydrogen bonding are drawn as spheres.
© Copyright Policy - open-access
Related In: Results  -  Collection

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

fig3: The N—H⋯O=C hydrogen-bonded inversion dimer displaying a central (8) ring. These inter­actions (dotted lines) involve the carbonyl group at the 2-position of the six-membered ring. O and H atoms engaged in hydrogen bonding are drawn as spheres.
Mentions: Two mol­ecules are linked to one another by two mutual anti­parallel N—H⋯O=C bonds so that an inversion dimer is formed (Table 1 ▸, Fig. 3 ▸), which displays a central (8) ring motif (Etter et al., 1990 ▸; Bernstein et al., 1995 ▸). This inter­action involves the carbonyl group at the 2-position of the ring. The (8) ring motif is also present in the (SbRh) form (Brunner et al., 2003 ▸) where it connects the two crystallographically independent mol­ecules. However, in this case the dimer is based on two topologically distinct N—H⋯O=C inter­actions which involve the carbonyl groups at the 4-position of the ring of mol­ecule A and at the 2-position of mol­ecule 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.