Information card for entry 2244212

Structure parameters

• Common name: <i>N</i>-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-1<i>H</i>-benzo[<i>d</i>]imidazole-4-carboxamide
• Chemical name: <i>N</i>-(2-Fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-1,3-benzodiazole-4-carboxamide
• Formula: C17 H18 F N5 O2
• Calculated formula: C17 H18 F N5 O2
• SMILES: c1n(c2c(c(ccc2)C(=O)NCCF)n1)Cc1c(c(ncn1)OC)C
• Title of publication: Structural characterization and antimycobacterial evaluation of a benzimidazole analogue of the antituberculosis clinical drug candidate TBA-7371
• Authors of publication: Richter, Adrian; Goddard, Richard; Schönefeld, Roy; Imming, Peter; Seidel, Rüdiger W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 12
• a: 7.694 ± 0.0019 Å
• b: 15.013 ± 0.004 Å
• c: 15.281 ± 0.004 Å
• α: 71.04 ± 0.004°
• β: 77.874 ± 0.005°
• γ: 87.78 ± 0.004°
• Cell volume: 1631.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0703
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes