Abstract
In the crystal structure of the title compound, C8H6N2O3, the molecules are linked by a pairs of intermolecular N—H⋯O hydrogen bonds, forming inversion dimers. The aldehyde group is in the same plane as the pyrimidine ring [with a maximum deviation of 0.083 (2) Å for the O atom), and the linear propargyl group [C—C—C = 178.99 (19)°] makes a dihedral angle of 74.36 (13)° with the ring.
Highlights
In the crystal structure of the title compound, C8H6N2O3, the molecules are linked by a pairs of intermolecular N—H O
The aldehyde group is in the same plane as the pyrimidine ring [with a maximum deviation of 0.083 (2) Å for the O atom), and the linear propargyl group [C—C—C = 178.99 (19) ] makes a dihedral angle of 74.36 (13) with the ring
R-factors based on F2 are statistically about twice as large as those based on F, and Rfactors based on ALL data will be even larger
Summary
School of Chemistry and Environmental Science, Henan Key Laboratory for Environmental Pollution Control, Henan Normal University, Xinxiang, Henan Hydrogen-bond geometry (Å, ). Key indicators: single-crystal X-ray study; T = 296 K; mean (C–C) = 0.002 Å; Rfactor = 0.040; wR factor = 0.123; data-to-parameter ratio = 12.9. In the crystal structure of the title compound, C8H6N2O3, the molecules are linked by a pairs of intermolecular N—H O hydrogen bonds, forming inversion dimers. The aldehyde group is in the same plane as the pyrimidine ring [with a maximum deviation of 0.083 (2) Å for the O atom), and the linear propargyl group [C—C—C = 178.99 (19) ] makes a dihedral angle of 74.36 (13) with the ring.
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