49 research outputs found

    6-(3,5-Dimethyl­benz­yl)-5-ethyl-1-[(2-phen­oxy­eth­oxy)meth­yl]-1,2,3,4-tetra­hydro­pyrimidine-2,4-dione

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    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

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    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-{[(2-Methyl­prop-2-en-1-yl)­oxy]meth­yl}-6-phenyl-2,3,4,5-tetra­hydro-1,2,4-triazine-3,5-dione

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    The 1,2,4-triazine ring in the title compound, C14H15N3O3, is approximately planar (r.m.s. deviation = 0.019 Å); the C atom at the 6-position deviates by 0.026 (2) Å from the mean plane whereas the C atom at the 2-position deviates by 0.166 (4) Å in the opposite direction. The triazine ring is oriented at 8.60 (13)° with respect to the phenyl ring. The imino group is hydrogen-bond donor to the exocyclic O atom at the 3-position of an adjacent mol­ecule, the hydrogen bond generating an inversion dimer

    6-(3,5-Dimethyl­benz­yl)-5-ethyl-1-[(3-phenyl­prop­oxy)meth­yl]-1,2,3,4-tetra­hydro­pyrimidine-2,4-dione

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    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

    1-[(Cyclo­propyl­meth­oxy)meth­yl]-5-ethyl-6-(4-methyl­benzyl)-1,2,3,4-tetra­hydro­pyrimidine-2,4-dione

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    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

    3-(1-Adamant­yl)-4-amino-1-(2-benzoyl-1-phenyl­eth­yl)-1H-1,2,4-triazol-5(4H)-thione

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    In the title compound, C27H30N4OS, the 3-(adamantan-1-yl)-4-amino-1H-1,2,4-triazole-5(4H)-thione unit and the O atom are each disordered over two sets of sites with refined site-occupancies of 0.7630 (13) and 0.2370 (13). The 1,2,4-triazole ring of the major component forms dihedral angles of 62.61 (17) and 61.93 (16)° with the benzene rings, while that of the minor component makes corresponding angles of 86.3 (4) and 79.1 (4)°. The dihedral angle between the benzene rings is 39.21 (16)°. The mol­ecular structure is stabilized by an intra­molecular C—H⋯N hydrogen bond, which generates an S(6) ring motif. In the crystal, mol­ecules are linked into inversion dimers by pairs of N—H⋯S hydrogen bonds

    4-Benzyl-N-methyl­piperazine-1-carbothio­amide

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    The asymmetric unit in the title thio­urea derivative, C13H19N3S, comprises three independent mol­ecules (A, B and C). The thio­urea groups are superimposable for the three mol­ecules, but there are significant conformational differences. Mol­ecules A and B are approximate mirror images of each other, and mol­ecule C has an inter­mediate conformation. The dihedral angles between the thio­urea groups and the phenyl rings are 52.10 (5), 63.29 (5) and 66.46 (6)° in mol­ecules A, B and C, respectively. Each independent mol­ecule self-associates into a supra­molecular chain along [100] via N—H⋯S hydrogen bonds. Mol­ecules of A and B assemble into layers four mol­ecules thick in the ac plane via C—H⋯S and C—H⋯π inter­actions. Mol­ecules of C self-assemble into layers in the ac plane via C—H⋯S inter­actions. The layers stack along the b axis with no specific inter­actions between them

    6-Chloro-1-({[(2E)-2-methyl-3-phenyl­prop-2-en-1-yl]­oxy}meth­yl)-1,2,3,4-tetra­hydro­quinazoline-2,4-dione

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    In the title compound, C19H17ClN2O3, the conformation about the ethyl­ene bond [1.333 (2) Å] is E. The ten atoms comprising the quinazoline ring are essentially planar (r.m.s. deviation = 0.032 Å) and their mean plane forms a dihedral angle of 13.89 (7)° with the terminal phenyl ring; the mol­ecule has an open conformation as these substituents are directed away from each other. In the crystal, centrosymmetrically related mol­ecules are connected via N—H⋯O hydrogen bonds between the amide groups, leading to eight-membered {⋯HNCO}2 synthons. These are consolidated into a three-dimensional architecture by C—H⋯O, C—H⋯π and π–π inter­actions [ring centroid(N2C4)⋯centroid(C6) distance = 3.5820 (11) Å]

    2-[(2-Meth­oxy­eth­yl)sulfan­yl]-4-(2-methyl­prop­yl)-6-oxo-1,6-dihydro­pyrimidine-5-carbonitrile

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    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
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