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Information card for entry 2243727
Preview
| Coordinates | 2243727.cif |
|---|---|
| Structure factors | 2243727.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Chloro-3-nitro-5-(trifluoromethyl)benzoic acid |
|---|---|
| Formula | C8 H3 Cl F3 N O4 |
| Calculated formula | C8 H3 Cl F3 N O4 |
| SMILES | c1(c(c(cc(c1)C(F)(F)F)N(=O)=O)Cl)C(=O)O |
| Title of publication | 2-Chloro-3-nitro-5-(trifluoromethyl)benzoic acid and -benzamide: structural characterization of two precursors for antitubercular benzothiazinones |
| Authors of publication | Richter, Adrian; Goddard, Richard; Schlegel, Tom; Imming, Peter; Seidel, Rüdiger W. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 2 |
| Pages of publication | 142 - 147 |
| a | 4.7297 ± 0.001 Å |
| b | 7.8993 ± 0.0016 Å |
| c | 13.044 ± 0.003 Å |
| α | 91.57 ± 0.03° |
| β | 96.51 ± 0.03° |
| γ | 104.79 ± 0.03° |
| Cell volume | 467.35 ± 0.19 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0304 |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for significantly intense reflections | 0.0811 |
| Weighted residual factors for all reflections included in the refinement | 0.0815 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.6199 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2243727.cif 2243727.hkl |
| 261083 | 2021-01-20 | cif/ hkl/ Adding structures of 2243727, 2243728 via cif-deposit CGI script. |
2243727.cif 2243727.hkl |
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Users of the data should acknowledge the original authors of the
structural data.