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Information card for entry 4037430
Preview
| Coordinates | 4037430.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H6 Cl3 N O2 |
|---|---|
| Calculated formula | C8 H6 Cl3 N O2 |
| SMILES | C(C(=O)Nc1c(cccc1)O)(Cl)(Cl)Cl |
| Title of publication | Exploring the Reactivity of 2-Trichloromethylbenzoxazoles for Access to Substituted Benzoxazoles. |
| Authors of publication | Lester, Roy P.; Bham, Travis; Bousfield, Thomas W.; Lewis, William; Camp, Jason E. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 24 |
| Pages of publication | 12472 - 12477 |
| a | 7.38358 ± 0.0001 Å |
| b | 12.1552 ± 0.0002 Å |
| c | 11.29082 ± 0.00016 Å |
| α | 90° |
| β | 97.5772 ± 0.0013° |
| γ | 90° |
| Cell volume | 1004.49 ± 0.03 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0251 |
| Residual factor for significantly intense reflections | 0.0245 |
| Weighted residual factors for significantly intense reflections | 0.0654 |
| Weighted residual factors for all reflections included in the refinement | 0.0658 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4037430.cif |
| 236128 | 2019-11-24 | cif/ Adding structures of 4037430 via cif-deposit CGI script. |
4037430.cif |
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Users of the data should acknowledge the original authors of the
structural data.