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Methyl 1-[(6-meth­oxy-5-methyl­pyrimidin-4-yl)meth­yl]-1H-benzo[d]imidazole-7-carboxyl­ate: a combined X-ray and DFT study

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Goddard,  Richard
Service Department Lehmann (EMR), Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Citation

Richter, A., Goddard, R., Schönefeld, R., Imming, P., & Seidel, R. W. (2023). Methyl 1-[(6-meth­oxy-5-methyl­pyrimidin-4-yl)meth­yl]-1H-benzo[d]imidazole-7-carboxyl­ate: a combined X-ray and DFT study. IUCRData, 8(1): x230025. doi:10.1107/S2414314623000251.


Cite as: https://hdl.handle.net/21.11116/0000-000C-E73C-D
Abstract
The title compound, C16H16N4O3, was obtained as a side product during the synthesis of the previously reported anti­tubercular agent N-(2-fluoro­eth­yl)-1-[(6-meth­oxy-5-methyl­pyrimidin-4-yl)meth­yl]-1H-benzo[d]imidazole-4-carboxamide and structurally characterized by X-ray crystallography and computational methods. In the crystal (space group P21/n, Z = 4), the title compound adopts a twisted conformation with a dihedral angle between the benzimidazole and pyrimidine mean planes of 84.11 (3)°. The carboxyl­ate group and the 5-methyl group on the pyrimidine ring exhibit partial disorder. The DFT-optimized mol­ecular structure resembles the structure of the minor component in the crystal.