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6-Amino-3-methyl-4-(3,4,5-tri-meth-oxy-phen-yl)-2,4-di-hydro-pyrano[2,3-c]pyrazole-5-carbo-nitrile.

ABSTRACT: In the title compound, C17H18N4O4, the dihedral angle between the benzene ring and 2,4-di-hydro-pyrano[2,3-c]pyrazole ring system is 89.41?(7)°. The pyran moiety adopts a strongly flattened boat conformation. In the crystal, mol-ecules are linked by N-H?N, N-H?O, C-H?N and C-H?O hydrogen bonds into an infinite two-dimensional network parallel to (110). There are ?-? inter-actions between the pyrazole rings in neighbouring layers [centroid-centroid distance = 3.621?(1)?Å].

SUBMITTER: Sharma N

PROVIDER: S-EPMC4158517 | biostudies-literature | 2014 Aug

REPOSITORIES: biostudies-literature

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6-Amino-3-methyl-4-(3,4,5-tri-meth-oxy-phen-yl)-2,4-di-hydro-pyrano[2,3-c]pyrazole-5-carbo-nitrile.

Sharma Naresh N Brahmachari Goutam G Banerjee Bubun B Kant Rajni R Gupta Vivek K VK

Acta crystallographica. Section E, Structure reports online 20140723 Pt 8

In the title compound, C17H18N4O4, the dihedral angle between the benzene ring and 2,4-di-hydro-pyrano[2,3-c]pyrazole ring system is 89.41 (7)°. The pyran moiety adopts a strongly flattened boat conformation. In the crystal, mol-ecules are linked by N-H⋯N, N-H⋯O, C-H⋯N and C-H⋯O hydrogen bonds into an infinite two-dimensional network parallel to (110). There are π-π inter-actions between the pyrazole rings in neighbouring layers [centroid-centroid distance = 3.621 (1) Å]. ...[more]

PMID: 25249920

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Crystal structure of 6-amino-4-(3-bromo-4-meth-oxy-phen-yl)-3-methyl-2,4-di-hydro-pyrano[2,3-c]pyrazole-5-carbo-nitrile dimethyl sulfoxide monosolvate.

Project description:In the pyrazole mol-ecule of the title solvate, C15H13BrN4O2·C2H6OS, the dihedral angle between the benzene ring and the mean plane of the di-hydro-pyrano[2,3-c]pyrazole ring system [r.m.s deviation = 0.031 (2) Å] is 86.71 (14)°. In the crystal, the pyrazole mol-ecules are linked by N-H⋯N hydrogen bonds, forming a layer parallel to (10-1). The pyrazole and dimethyl sulfoxide mol-ecules are connected by an N-H⋯O hydrogen bond.

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10-Methyl-2-oxo-4-phenyl-2,11-di-hydro-pyrano[2,3-a]carbazole-3-carbo-nitrile.

Project description:In the title mol-ecule, C23H14N2O2, the atoms in the carbazole unit deviate from planarity [maximum deviation from mean plane = 0.1018 (8) Å]. The pyrrole ring makes dihedral angles of 4.44 (5), 3.84 (5), 2.18 (5) and 56.44 (5)° with the pyran, fused benzene rings and phenyl ring, respectively. In the crystal, pairs of N-H⋯O hydrogen bonds generate R 2 (2)(14) loops and a C-H⋯N inter-action is also found. Mol-ecules are further linked by a number of π-π interactions [centroid-centroid distances vary from 3.5702 (5) to 3.7068 (6) Å], forming a three-dimensional network.

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Ethyl 6-amino-5-cyano-4-phenyl-2,4-di-hydro-pyrano[2,3-c]pyrazole-3-carboxyl-ate dimethyl sulfoxide monosolvate.

Project description:In the asymmetric unit of the title compound, C16H14N4O3·C2H6OS, there are two independent main mol-ecules (A and B) and two dimethyl sulfoxide solvent mol-ecules. In mol-ecule A, the pyran ring is in a flattened sofa conformation, with the sp (3)-hydridized C atom forming the flap. In mol-ecule B, the pyran ring is in a flattened boat conformation, with the sp (3)-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 mol-ecules A and B. In the crystal, N-H?O and N-H?N hydrogen bonds link the components of the structure into chains along [010]. In both solvent mol-ecules, 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).

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Project description:In the title 3-cyano-pyridine derivative, C21H19N3O4, the 3-cyano-substituted pyridine ring forms dihedral angles of 2.35?(5) and 41.60?(5)° with the unsubstituted pyridine and 2,4,5-trimeth-oxy-substituted benzene rings, respectively. The dihedral angle between the unsubstituted pyridine and benzene rings is 39.84?(5)°. The meth-oxy groups form Cmeth-yl-O-C-(C,N) torsion angles in the range 0.80?(15)-11.45?(15)°. In the crystal, mol-ecules related by 21 screw axes are linked by weak C-H?N hydrogen bonds along [010]. In addition, weak C-H?? inter-actions and ?-? stacking inter-actions between pyridine rings, with a centroid-centroid distance of 3.6448?(6)?Å, are observed.

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Crystal structure of 5-benzoyl-2,4-di-phenyl-4,5-di-hydro-furan-3-carbo-nitrile.

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(Z)-5-(3,4,5-Tri-meth-oxy-styr-yl)-2,3-di-hydro-thieno[3,4-b][1,4]dioxine.

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2-Meth-oxy-4-(2-meth-oxy-phen-yl)-5,6,7,8,9,10-hexa-hydro-cyclo-octa-[b]pyridine-3-carbo-nitrile.

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Two CuII complexes of 3,4,5-tri-methyl-1H-pyrazole.

Project description:The crystal structure of complexes of 3,4,5-tri-methyl-1H-pyrazole with CuCl2·2H2O and Cu(NO3)2·2.5H2O are presented, namely di-?-chlorido-bis[chloridobis(3,4,5-trimethyl-1H-pyrazole-?N2)copper(II)], [Cu2Cl4(C6H10N2)4] (1) and aquatetrakis(3,4,5-trimethyl-1H-pyrazole-?N2)copper(II) dinitrate, [Cu(C6H10N2)4(H2O)](NO3)2 (2), and compared to the previously determined structures for 3-methyl-1H-pyrazole and 3,5-di-methyl-1H-pyrazole. CuCl2 forms a 2:1 ligand-to-metal chloride-bridged complex with 3,4,5-tri-methyl-1H-pyrazole, with a square-pyramidal coordination geometry about each copper(II) center. Similarly to the previously obtained 3,5-di-methyl-1H-pyrazole complex with CuCl2, the pyrazole ligands are cis to each other, with two chloride ions bridging the two copper(II) centers, and a terminal chloride ion occupying the axial position. Cu(NO3)2 forms a 4:1 ligand-to-metal complex with 3,4,5-tri-methyl-1H-pyrazole that is also arranged in a square-pyramidal geometry about CuII. The newly obtained copper(II) complex has the same coordination geometry as the 3,5-di-methyl-1H-pyrazole complex, including an axial water mol-ecule, two nitrate ions hydrogen-bonded to the water mol-ecule, and four pyrazole ligands in the equatorial plane, suggesting that similar steric forces are at play in the formation of these complexes.

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4-(2-Fluoro-phen-yl)-2-meth-oxy-5,6,7,8,9,10-hexa-hydro-cyclo-octa-[b]pyridine-3-carbo-nitrile.

Project description:In the title compound, C19H19FN2O, the cyclo-octene ring adopts a twisted boat-chair conformation. The dihedral angle between the plane of the fluorophenyl substituent and that of the pyridine ring is 76.39?(8)°. The F and ortho-H atoms of the fluoro-benzene ring are disordered, with occupancy factors of 0.226?(5) and 0.774?(5). In the crystal, no significant inter-actions are observed between the mol-ecules beyond van der Waals contacts.

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Crystal structure of 2-(p-tol-yl)-6-(tri-fluoro-meth-yl)benzo[b]thio-phene-3-carbo-nitrile.

Project description:In the title compound, C17H10F3NS, the dihedral angle between the fused benzo-thio-phene ring system (r.m.s. deviation = 0.042?Å) and the benzene ring is 29.78?(11)°. The crystal structure features C-H?F and very weak C-H?N hydrogen bonds, which generate (001) sheets.

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