Yan, Xingchen published the artcileCrystal structures and theoretical calculations of two peculiar compounds derived from 4-benzoyl-3-methyl-1-phenyl-2-pyrazolin-5-one, Product Details of C17H14N2O2, the publication is Journal of Molecular Structure (2014), 609-616, database is CAplus.
A potassium coordination polymer [K2(PMBP)2(H2O)3]n·2nH2O (1) was prepared by reaction of 4-benzoyl-3-methyl-1-phenyl-2-pyrazolin-5-one (HPMBP) with potassium hydroxide. The single crystal of the supermol. C6H11NH+3·PMBP– (2) was then obtained by utilizing cyclohexylamine as the proton acceptor. It is a diketonate salt with an organic base where the PMBP– anions are stabilized by the intermol. weak interactions (including hydrogen bonding, π-π stacking interactions and Van der Waals forces), rather than by coordination to a metal center. Geometrical parameters of the isolated PMBP– anion were optimized through quantum chem. calculation to simulate the state without any disturbances or interactions. Comparison of geometric parameters of compound 1 with the optimized structure of PMBP– provides an approach to study weak intermol. interactions in the crystal state. The coordination sites and the proton acceptors of hydrogen bonds predicted by theor. calculations are consistent to the exptl. results.
Journal of Molecular Structure published new progress about 4551-69-3. 4551-69-3 belongs to pyrazoles-derivatives, auxiliary class Benzenes, name is 4-Benzoyl-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one, and the molecular formula is C19H15NO3, Product Details of C17H14N2O2.
Referemce:
https://en.wikipedia.org/wiki/Pyrazole,
Pyrazoles – an overview | ScienceDirect Topics