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4-[(E)-(4-Hy-droxy-2-oxo-2H-chromen-3-yl)methyl-idene-amino]-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one monohydrate.

Asad M, Oo CW, Osman H, Quah CK, Fun HK - Acta Crystallogr Sect E Struct Rep Online (2010)

Bottom Line: The pyrazole ring adopts a twisted comformation.In the crystal, each water mol-ecule is linked to its adjacent organic mol-ecule via pairs of O-H⋯O hydrogen bonds.The packing is further consolidated by pairs of inter-molecular C-H⋯O hydrogen bonds, which link the mol-ecules into dimers; the dimers are stacked along the b axis.

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ABSTRACT
In the title compound, C(21)H(17)N(3)O(4)·H(2)O, the coumarin ring system is almost planar (r.m.s. deviation = 0.002 Å) and makes dihedral angles of 1.50 (7) and 57.75 (7)° with the pyrazole and phenyl rings, respectively. The dihedral angle between the pyrazole and phenyl rings is 56.60 (9)°. The pyrazole ring adopts a twisted comformation. The mol-ecular conformation is stabilized by intra-molecular N-H⋯O and C-H⋯O hydrogen bonds, both of which form S(6) ring motifs. In the crystal, each water mol-ecule is linked to its adjacent organic mol-ecule via pairs of O-H⋯O hydrogen bonds. The packing is further consolidated by pairs of inter-molecular C-H⋯O hydrogen bonds, which link the mol-ecules into dimers; the dimers are stacked along the b axis.

No MeSH data available.


The molecular structure of the title compound showing 50% probability displacement ellipsoids for non-H atoms and the atom-numbering scheme. Hydrogen bonds are shown as dashed lines.
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Fap1: The molecular structure of the title compound showing 50% probability displacement ellipsoids for non-H atoms and the atom-numbering scheme. Hydrogen bonds are shown as dashed lines.


4-[(E)-(4-Hy-droxy-2-oxo-2H-chromen-3-yl)methyl-idene-amino]-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one monohydrate.

Asad M, Oo CW, Osman H, Quah CK, Fun HK - Acta Crystallogr Sect E Struct Rep Online (2010)

The molecular structure of the title compound showing 50% probability displacement ellipsoids for non-H atoms and the atom-numbering scheme. Hydrogen bonds are shown as dashed lines.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC2983131&req=5

Fap1: The molecular structure of the title compound showing 50% probability displacement ellipsoids for non-H atoms and the atom-numbering scheme. Hydrogen bonds are shown as dashed lines.
Bottom Line: The pyrazole ring adopts a twisted comformation.In the crystal, each water mol-ecule is linked to its adjacent organic mol-ecule via pairs of O-H⋯O hydrogen bonds.The packing is further consolidated by pairs of inter-molecular C-H⋯O hydrogen bonds, which link the mol-ecules into dimers; the dimers are stacked along the b axis.

View Article: PubMed Central - HTML - PubMed

ABSTRACT
In the title compound, C(21)H(17)N(3)O(4)·H(2)O, the coumarin ring system is almost planar (r.m.s. deviation = 0.002 Å) and makes dihedral angles of 1.50 (7) and 57.75 (7)° with the pyrazole and phenyl rings, respectively. The dihedral angle between the pyrazole and phenyl rings is 56.60 (9)°. The pyrazole ring adopts a twisted comformation. The mol-ecular conformation is stabilized by intra-molecular N-H⋯O and C-H⋯O hydrogen bonds, both of which form S(6) ring motifs. In the crystal, each water mol-ecule is linked to its adjacent organic mol-ecule via pairs of O-H⋯O hydrogen bonds. The packing is further consolidated by pairs of inter-molecular C-H⋯O hydrogen bonds, which link the mol-ecules into dimers; the dimers are stacked along the b axis.

No MeSH data available.