The three-dimensional configuration of the ester heterocycle is basically the same as that of the carbocycle. Compound: 1-Piperidineacetic Acid(SMILESS: OC(=O)CN1CCCCC1,cas:3235-67-4) is researched.Computed Properties of C32H40FeP2. The article 《Two non-equivalent complexes of 1-piperidineacetic acid with 2,4-dinitrophenol studied by X-ray diffraction, PM3 and SAM1 methods and FTIR》 in relation to this compound, is published in Journal of Molecular Structure. Let’s take a look at the latest research on this compound (cas:3235-67-4).
Crystal structure of the complex of 1-piperidineacetic acid (PAA) with 2,4-dinitrophenol (24DNP) has been solved by X-ray diffraction. The crystals are triclinic, space group Pi with a=7.178(1) A, b=11.746(2) A, c=18.118(4) A, α=84.42(3)°, β=83,34(3)°, γ=86.36(3)°, Z=4, R=0.0563. PAA forms with 24DNP two non-equivalent complexes through O···H-O hydrogen bonds of the different lengths (2.500(3) and 2.431(3) A). Each of these complexes forms a centrosym. dimer, denoted as A and B, in which two PAA moieties are joined by two N-H···O hydrogen bonds (2.875(3) and 2.797(3) A) around two different symmetry centers. The C-H···O contacts consolidate the structure in the unit cell. The structures optimized by the PM3 and SAM1 methods also reproduce two dimers A and B whose energies, dipole moments and their geometries are slightly different. The FTIR spectrum confirms the presence of the N-H···O and O-H···O hydrogen bonds.
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Reference:
Isoxazole – Wikipedia,
Isoxazole | C3H3NO – PubChem