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Information card for entry 4032461
Preview
| Coordinates | 4032461.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Benzoxazinone |
|---|---|
| Chemical name | 'Pentafluoro benzoxazinone' |
| Formula | C15 H8 F5 N O2 |
| Calculated formula | C15 H8 F5 N O2 |
| SMILES | Fc1c(C2OC(=O)c3c(N2)cccc3C)c(F)c(F)c(F)c1F |
| Title of publication | Secondary Interactions Arrest the Hemiaminal Intermediate To Invert the Modus Operandi of Schiff Base Reaction: A Route to Benzoxazinones. |
| Authors of publication | Patel, Ketan; Deshmukh, Satej S.; Bodkhe, Dnyaneshwar; Mane, Manoj; Vanka, Kumar; Shinde, Dinesh; Rajamohanan, Pattuparambil R.; Nandi, Shyamapada; Vaidhyanathan, Ramanathan; Chikkali, Samir H. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2017 |
| Journal volume | 82 |
| Journal issue | 8 |
| Pages of publication | 4342 - 4351 |
| a | 10.971 ± 0.003 Å |
| b | 9.801 ± 0.002 Å |
| c | 24.597 ± 0.005 Å |
| α | 90° |
| β | 95.854 ± 0.014° |
| γ | 90° |
| Cell volume | 2631 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1305 |
| Residual factor for significantly intense reflections | 0.0802 |
| Weighted residual factors for significantly intense reflections | 0.1675 |
| Weighted residual factors for all reflections included in the refinement | 0.1936 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 1.54178 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. |
4032461.cif |
| 196022 | 2017-05-04 | cif/ Adding structures of 4032461 via cif-deposit CGI script. |
4032461.cif |
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structural data.