organic compounds
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In the title compound, C22H21N3O2, the pyrimidine ring is essentially planar [maximum deviation = 0.018 (2) Å] and forms dihedral angles of 22.70 (8) and 0.97 (7)°, respectively, with the fused benzene ring and the hydroxy-substituted benzene ring. The piperidine ring has a chair conformation and the pyran ring has a flattened twist-boat conformation. The hydroxy group was refined as disordered over two sets of sites in a 0.702 (4):0.298 (4) ratio. The disorder corresponds to a rotation of approxomiately 180° about the C—C bond connecting the phenol group to the pyrimidine ring and hence, both the major and minor components of disorder form intramolecular O—HN hydrogen bonds. In the crystal, pairs of weak C—Hπ interactions form inversion dimers. In addition, π–π interactions are observed between the pyrimidine ring and the hydroxy-substituted benzene ring [centroid–centroid separation = 3.739 (2) Å].
organic compounds
Open access
In the asymmetric unit of the title compound, C16H14N4O3·C2H6OS, there are two independent main molecules (A and B) and two dimethyl sulfoxide solvent molecules. In molecule A, the pyran ring is in a flattened sofa conformation, with the sp3-hydridized C atom forming the flap. In molecule B, the pyran ring is in a flattened boat conformation, with the sp3-hydridized C atom and the O atom deviating by 0.073 (3) and 0.055 (3) Å, respectively, from the plane of the other four atoms. The mean planes the pyrazole and phenyl rings form dihedral angles of 84.4 (2) and 84.9 (2)°, respectively, for molecules A and B. In the crystal, N—HO and N—HN hydrogen bonds link the components of the structure into chains along [010]. In both solvent molecules, the S atoms are disordered over two sites, with occupancy ratios of 0.679 (4):0.321 (4) and 0.546 (6):0.454 (6).
organic compounds
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In the title compound, C17H18N4O4, the dihedral angle between the benzene ring and 2,4-dihydropyrano[2,3-c]pyrazole ring system is 89.41 (7)°. The pyran moiety adopts a strongly flattened boat conformation. In the crystal, molecules are linked by N—HN, N—HO, C—HN and C—HO hydrogen bonds into an infinite two-dimensional network parallel to (110). There are π–π interactions between the pyrazole rings in neighbouring layers [centroid–centroid distance = 3.621 (1) Å].
Keywords: crystal structure.
data reports
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The title Schiff base compound, C28H21Cl2N3O, was synthesized by the condensation of 1-(3,4-dichlorophenyl)-3-methyl-4-(4-methylbenzoyl)-1H-pyrazol-5(4H)-one with 1-aminonaphthalene. The p-tolyl ring is normal to the pyrazole ring, with a dihedral angle of 88.02 (14)°, and inclined to the naphthalene ring system by 78.60 (12)°. The pyrazole ring is inclined to the naphthalene ring system and the dichloro-substituted benzene ring by 63.30 (12) and 11.03 (13)°, respectively. The amino group and carbonyl oxygen atom are involved in an intramolecular N—HO hydrogen bond enclosing an S(6) ring motif. There is also a short C—HO contact involving the carbonyl O atom and the adjacent benzene ring. In the crystal, molecules are linked by C—Hπ interactions, forming a three-dimensional structure.