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Information card for entry 7242297
Preview
| Coordinates | 7242297.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C7 H6 Cl N O2 |
|---|---|
| Calculated formula | C7 H6 Cl N O2 |
| SMILES | Clc1cc(N)c(cc1)C(=O)O |
| Title of publication | Selenium-catalyzed intramolecular atom- and redox-economical transformation of o-nitrotoluenes into anthranilic acids |
| Authors of publication | Li, Yiming; Wang, Yuhong; Yang, Tilong; Lin, Zhenyang; Jiang, Xuefeng |
| Journal of publication | Green Chemistry |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 8 |
| Pages of publication | 2986 - 2991 |
| a | 15.5231 ± 0.0005 Å |
| b | 3.8267 ± 0.0001 Å |
| c | 23.9744 ± 0.0008 Å |
| α | 90° |
| β | 93.432 ± 0.001° |
| γ | 90° |
| Cell volume | 1421.58 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0345 |
| Residual factor for significantly intense reflections | 0.0305 |
| Weighted residual factors for significantly intense reflections | 0.0815 |
| Weighted residual factors for all reflections included in the refinement | 0.0861 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7242297.cif |
| 264909 | 2021-05-05 | cif/ Updating files of 7242297, 7242298 Original log message: Adding full bibliography for 7242297--7242298.cif. |
7242297.cif |
| 262141 | 2021-02-23 | cif/ Adding structures of 7242297, 7242298 via cif-deposit CGI script. |
7242297.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.