Elsevier, Journal of Molecular Structure, 3(689), p. 251-254
DOI: 10.1016/j.molstruc.2003.10.041
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The molecular structure of 1-formyl-3-phenyl-Δ2-pyrazoline was determined by X-ray crystallography (triclinic, P-1). The geometry thus obtained was compared with that obtained by DFT calculations. The GIAO method was used to calculate absolute shieldings, which agree conveniently with those measured by 13C and 15N NMR. The title compound appears to be an essentially planar molecule.