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Information card for entry 2244212
Preview
| Coordinates | 2244212.cif |
|---|---|
| Structure factors | 2244212.hkl |
| Original IUCr paper | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279134 (current) | 2022-11-09 | cif/ hkl/ Adding structures of 2244212 via cif-deposit CGI script. |
2244212.cif 2244212.hkl |
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Users of the data should acknowledge the original authors of the
structural data.