X-ray mapping in heterocyclic design: IV. Crystal structure determination of 3-(p-nitrobenzoyl)-2-oxooxazolo[3,2-a]pyridine from powder diffraction data |
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Authors: | V B Rybakov S G Zhukov E V Babaev E J Sonneveld |
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Institution: | (1) Faculty of Chemistry, Moscow State University, Vorob’evy gory, Moscow, 119899, Russia;(2) Laboratory of Crystallography, Faculty of Chemistry, University of Amsterdam, Nieuwe Achtergracht 166, 1018 WV Amsterdam, Netherlands |
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Abstract: | The structure of 3-(p-nitrobenzoyl)-2-oxooxazolo3,2-a]pyridine is determined by the powder diffraction technique. The crystals are monoclinic, a = 13.642(2) Å, b = 22.278(3) Å, c = 3.917(1) Å, β = 90.63(2)°, Z = 4, and space group P21/n. The structure is solved by a modified Monte Carlo method and refined by the Reitveld method. The six-membered heterocycle is characterized by the alternation of partially single and partially double bonds. The system of two conjugated heterocycles is planar and forms a dihedral angle of 46.1(1)° with the plane of the phenyl ring. The nitro group is virtually coplanar with the phenyl fragment. An extensive system of intramolecular and intermolecular contacts involving hydrogen, oxygen, and nitrogen atoms is observed in the crystal. |
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