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Title: Methyl 1-[(6-meth­­oxy-5-methyl­pyrimidin-4-yl)meth­yl]-1H-benzo[d]imidazole-7-carboxyl­ate : a combined X-ray and DFT study
Author(s): Richter, Adrian
Goddard, Richard W.Look up in the Integrated Authority File of the German National Library
Schönefeld, Roy
Imminga, Peter
Seidel, Rüdiger W.Look up in the Integrated Authority File of the German National Library
Issue Date: 2023
Type: Article
Language: English
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.
Open Access: Open access publication
License: (CC BY 4.0) Creative Commons Attribution 4.0(CC BY 4.0) Creative Commons Attribution 4.0
Journal Title: IUCrData
Publisher: IUCr
Publisher Place: Chester
Volume: 8
Original Publication: 10.1107/s2414314623000251
Appears in Collections:Open Access Publikationen der MLU

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