Methyl 1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-1H-benzo[d]imidazole-7-carboxylate: a combined X-ray and DFT study
| Autor: | Adrian Richter, Richard Goddard, Roy Schönefeld, Peter Imming, Rüdiger W. Seidel |
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| Jazyk: | angličtina |
| Rok vydání: | 2023 |
| Předmět: | |
| Zdroj: | IUCrData, Vol 8, Iss 1, p x230025 (2023) |
| Druh dokumentu: | article |
| ISSN: | 2414-3146 24143146 |
| DOI: | 10.1107/S2414314623000251 |
| Popis: | 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. |
| Databáze: | Directory of Open Access Journals |
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