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Information card for entry 7123178
Preview
| Coordinates | 7123178.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | NDS-301 |
|---|---|
| Chemical name | 1-(3-fluorobenzyl)-2-isopropyl-1H-benzo[d]imidazole-5-carboxylic acid |
| Formula | C18 H17 F N2 O2 |
| Calculated formula | C18 H17 F N2 O2 |
| Title of publication | 3D QSAR-based design and liquid phase combinatorial synthesis of 1,2-disubstituted benzimidazole-5-carboxylic acid and 3-substituted-5<i>H</i>-benzimidazo[1,2-<i>d</i>][1,4]benzodiazepin-6(7<i>H</i>)-one derivatives as anti-mycobacterial agents. |
| Authors of publication | Sitwala, Nikum D.; Vyas, Vivek K.; Gedia, Piyush; Patel, Kinjal; Bouzeyen, Rania; Kidwai, Saqib; Singh, Ramandeep; Ghate, Manjunath D. |
| Journal of publication | MedChemComm |
| Year of publication | 2019 |
| Journal volume | 10 |
| Journal issue | 5 |
| Pages of publication | 817 - 827 |
| a | 10.0539 ± 0.0009 Å |
| b | 10.6527 ± 0.001 Å |
| c | 14.9435 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1600.5 ± 0.3 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for all reflections included in the refinement | 0.1269 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7123178.cif |
| 224644 | 2019-11-08 | cif/ Updating files of 7123178 Original log message: Adding full bibliography for 7123178.cif. |
7123178.cif |
| 214298 | 2019-03-23 | cif/ Adding structures of 7123178 via cif-deposit CGI script. |
7123178.cif |
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