Information card for entry 1569779

Structure parameters

• Chemical name: Methyl 1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-1<i>H</i>-benzo[<i>d</i>]imidazole-7-carboxylate
• Formula: C16 H16 N4 O3
• Calculated formula: C16 H16 N4 O3
• Title of publication: Methyl 1-[(6-meth-oxy-5-methyl-pyrimidin-4-yl)meth-yl]-1<i>H</i>-benzo[<i>d</i>]imidazole-7-carboxyl-ate: a combined X-ray and DFT study.
• Authors of publication: Richter, Adrian; Goddard, Richard; Schönefeld, Roy; Imming, Peter; Seidel, Rüdiger W
• Journal of publication: IUCrData
• Year of publication: 2023
• Journal volume: 8
• Journal issue: Pt 1
• Pages of publication: x230025
• a: 9.3758 ± 0.0007 Å
• b: 4.7862 ± 0.0003 Å
• c: 32.764 ± 0.002 Å
• α: 90°
• β: 96.34 ± 0.003°
• γ: 90°
• Cell volume: 1461.27 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0582
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No