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Ethyl 4-(4-hydroxy-phen-yl)-6-methyl-2-thioxo-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate monohydrate.

ABSTRACT: In the organic mol-ecule of the title compound, C(14)H(16)N(2)O(3)S·H(2)O, the two rings are oriented at a dihedral angle of 84.31?(2)°. In the crystal structure, intra-molecular O-H?O and inter-molecular O-H?O, N-H?O, O-H?S and N-H?S hydrogen bonds are found.

SUBMITTER: Liu B

PROVIDER: S-EPMC2915317 | biostudies-literature | 2007 Dec

REPOSITORIES: biostudies-literature

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Ethyl 4-(4-hydroxy-phen-yl)-6-methyl-2-thioxo-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate monohydrate.

Liu Bo B Zhang Mingjie M Cui Naijing N Zhu Jie J Cui Jin J

Acta crystallographica. Section E, Structure reports online 20071212 Pt 1

In the organic mol-ecule of the title compound, C(14)H(16)N(2)O(3)S·H(2)O, the two rings are oriented at a dihedral angle of 84.31 (2)°. In the crystal structure, intra-molecular O-H⋯O and inter-molecular O-H⋯O, N-H⋯O, O-H⋯S and N-H⋯S hydrogen bonds are found. ...[more]

PMID: 21200826

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Ethyl 4-(4-hydroxy-phen-yl)-6-methyl-2-oxo-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate monohydrate.

Project description:In the title compound, C(14)H(16)N(2)O(4)·H(2)O, the dihedral angles between the planes of the 4-hydroxy-phenyl and ester groups with the plane of the six-membered tetra-hydro-pyrimidine ring are 87.3?(1) and 75.9?(1)°, respectively. The crystal structure is stabilized by O-H?O and N-H?O hydrogen bonding between the water mol-ecule and the organic functionalities.

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Ethyl 4-(4-hydroxy-phen-yl)-6-methyl-2-oxo-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate monohydrate.

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Ethyl 4-(4-chloro-phen-yl)-6-methyl-2-thioxo-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

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Ethyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

Project description:The title compound, C(14)H(16)N(2)O(3), belongs to a group of esters of 2-oxo- and 1,2,3,4-tetra-hydro-pyrimidine-5-carboxylic acids, which exhibit a wide spectrum of biological activities. The dihydro-pyrimidine ring adopts a screw-boat conformation. The crystal packing is stabilized by strong N-H?O and weak C-H?O inter-molecular hydrogen bonds. An intra-molecular C-H?O hydrogen bond is also present.

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Project description:A new Biginelli compound, C(18)H(25)BN(2)O(4)S(2), containing a boronate ester group was synthesized from a lithium bromide-catalysed reaction. The compound crystallizes with two independent mol-ecules in the asymmetric unit that differ mainly in the conformation of the ester functionality. The crystal structure is stabilized by inter-molecular N-H⋯O and N-H⋯S hydrogen bonds involving the 3,4-dihydro-pyrimidine-2(1H)-thione NH groups as donors and the carbonyl O and thio-phene S atoms as acceptors.

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Methyl 4-(3-eth-oxy-4-hydroxy-phen-yl)-6-methyl-2-oxo-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate monohydrate.

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Ethyl 4-(furan-2-yl)-6-methyl-2-oxo-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

Project description:The asymmetric unit of the title compound, C(12)H(14)N(2)O(4), contains two independent mol-ecules. In one independent mol-ecule, the furanyl fragment is rotationally disordered between two orientations in a 0.625?(6):0.375?(6) ratio. In the crystal, inter-molecular pyrimidine-pyrimidinone N-H?O hydrogen bonds link the mol-ecules into centrosymmetric tetra-mers, which are further associated into ribbons extending in [010] via weak inter-molecular pyrimidine-carboxyl N-H?O hydrogen bonds.

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