Studies of substituted quinoxaline-di-N-oxides. Part 1. Crystal structure and molecular conformation of 2-[N-(2-hydroxyethyl)carboxamide]-3-methylquinoxaline 1,4-dioxide |
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Authors: | Tadeusz J Bartczak Zdzisław Galdecki Wojciech Wolf Thomas C W Mak |
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Institution: | (1) Institute of General Chemistry, 1-17, Technical University of Lód , ul. wirki 36, 90-924 ód , Poland;(2) Department of Chemistry, The Chinese University of Hong Kong, Shatin New Territories, Hong Kong |
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Abstract: | A single crystal X-ray investigation of the yellow 2-N-(2-hydroxyethyl) carboxamide]-3-methylquinoxaline 1,4-dioxide, a commercially available growth promoter used in agricultural stock farming, shows that the molecule is planar. The dihedral angle between the benzene and heterocyclic rings is 0.5°. The N(1)-O(1) and N(2)-O(2) distances are: 1.286(1) and 1.304(1) Å. The C(1)-C(2) bond of the pyrazine ring is not lengthened by substitution at the C(1) and C(2) atoms and is 1.421(2) Å. The atoms O(1) and O(2) deviate by 0.036(2) and 0.123(2) Å from the least-squares plane through the heterocyclic ring. The deviation of the C(12) atom is –0.012(2) Å. The plane through the atoms C(1), C(9), N(3), and O(3) makes an angle of 100.5(2)° with the heterocyclic ring plane. Intermolecular hydrogen bonds O(4)-HO(4) O(3) between the hydroxyl and carbonyl groups generated alternating, antiparalled chains extending in thea direction. The crystals are triclinic,P¯1 (No. 2), witha=7.469(2),b=8.111(2),c=10.357(3) Å, =80.11(2), =88.90(2), =67.73(2)°, andV=571.3(2) Å3. The structure was solved by direct phase determination guided by negative quartets and refined by full-matrix least squares to anR value of 0.041 for 2159 observed reflections.Commercially known asOlaquindox. |
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