50 research outputs found
1-[(Cyclopropylmethoxy)methyl]-5-ethyl-6-(4-methylbenzyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
The pyrimidine ring in the title compound, C19H24N2O3, is nearly planar (r.m.s. deviation = 0.008 Å); the C atom at the 5-position deviates by 0.054 (3) Å from the mean plane and the C atom at the 6-position by 0.006 (3) Å in the opposite direction. The benzene ring is approximately perpendicular to the pyrimidine ring [dihedral angle = 83.90 (10)°]. The amino group is hydrogen-bond donor to the exocyclic O atom at the 2-position of an adjacent molecule, the hydrogen bond generating an inversion dimer. The cyclopropyl ring is disordered over two sets of sites with the major component having 71.5 (4)% occupancy
2-Benzylsulfanyl-4-pentyl-6-(phenylsulfanyl)pyrimidine-5-carbonitrile
In the title pyrimidine derivative, C23H23N3S2, the phenylsulfanyl and benzylsulfanyl benzene rings are orientated away from the carbonitrile group and are twisted out of the plane of the central ring with dihedral angles of 77.66 (6) and 64.73 (5)°, respectively. The n-pentyl group has an extended trans conformation. In the crystal, supramolecular layers in the ab plane are sustained by C—H⋯π and π–π interactions [pyrimidine–phenylsulfanyl centroid–centroid distance = 3.8087 (7) Å]
2-[(2-Methoxyethyl)sulfanyl]-4-(2-methylpropyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
In the title compound, C12H17N3O2S, the 4-methyl-2-methylsulfanyl-6-oxo-1,6-dihydropyrimidine-5-carbonitrile part of the molecule is almost planar (r.m.s deviation = 0.062 Å). In the crystal, molecules form centrosymmetric dimers via pairs of N—H⋯O hydrogen bonds
3-[(N-Methylanilino)methyl]-5-(thiophen-2-yl)-1,3,4-oxadiazole-2(3H)-thione
In the title compound, C14H13N3OS2, the thiophene ring is disordered over two orientations by ca 180° about the C—C bond axis linking the ring to the rest of the molecule, with a site-occupancy ratio of 0.651 (5):0.349 (5). The central 1,3,4-oxadiazole-2(3H)-thione ring forms dihedral angles of 9.2 (5), 4.6 (11) and 47.70 (7)° with the major and minor parts of the disordered thiophene ring and the terminal phenyl ring, respectively. In the crystal, no significant intermolecular hydrogen bonds are observed. The crystal packing is stabilized by π–π interactions [centroid–centroid distance = 3.589 (2) Å]
(E)-1-(1,3-Benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one
In the molecule of the title compound, C14H16O3, all non-H atoms except for one methyl C atom lie on a crystallographic mirror plane. The conformation with respect to the C=C bond [1.3465 (12) Å] is trans. In the crystal, molecules are linked via C—H⋯O hydrogen bonds into C(5) chains propagating along [100]
6-(3,5-Dimethylbenzyl)-5-ethyl-1-[(3-phenylpropoxy)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
The pyrimidine ring of the title compound, C25H30N2O3, is approximately planar (r.m.s. deviation = 0.003 Å); the C atom at the 5-position deviates by 0.012 (3) Å from the mean plane and the C atom at the 6-position by 0.038 (3) Å. In the molecule, the pyrimidine ring is oriented at 86.72 (9) and 59.75 (9)° with respect to the two benzene rings, and the two benzene rings are inclined to each other at 58.35 (9)°. In the crystal, the amino group is hydrogen-bond donor to the exocyclic O atom at the 4-position of an adjacent molecule, the hydrogen bond generating an inversion dimer
6-(3,5-Dimethylbenzyl)-5-ethyl-1-[(2-phenoxyethoxy)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
The six-membered ring of the uracil part of the title compound, C24H28N2O4, is nearly planar (r.m.s. deviation = 0.013 Å); the aromatic ring of the 3,5-dimethylbenzyl substitutent is aligned at 85.4 (1)° with respect to this mean plane. The phenyl ring of the substituent at the 1-position takes up two orientations in a 1:1 ratio. In the crystal, two molecules are liked by a pair of N—H⋯O hydrogen bonds, generating a centrosymmetric hydrogen-bonded dimer
2-Ethoxymethyl-6-ethyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
The 1,2,4-triazine ring of the title compound, C8H13N3O3, is nearly planar (r.m.s. deviation = 0.019 Å). The imino group is hydrogen-bond donor to the exocyclic O atom at the 5-position of an adjacent molecule, the N—H⋯O hydrogen bond generating a chain parallel to the b axis
2-{[5-(Adamantan-1-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-dimethylethanamine
In the title compound, C17H28N4S, the 1,2,4-triazole ring is nearly planar [maximum deviation = 0.005 (2) Å]. There are no significant hydrogen bonds observed in the crystal structure. The crystal studied was a non-merohedral twin, the refined ratio of twin components being 0.281 (3):0.719 (3)