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Information card for entry 7222346
Preview
| Coordinates | 7222346.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H15 Br F N O3 |
|---|---|
| Calculated formula | C13 H15 Br F N O3 |
| SMILES | c1(ccc(c2c1N(CCO2)C(=O)OC(C)(C)C)F)Br |
| Title of publication | Copper-Catalysed Cross-Coupling Affected by the Smiles Rearrangement: A New Chapter on Diversifying the Synthesis of Chiral Fluorinated 1,4-Benzoxazine Derivatives |
| Authors of publication | Alapour, Saba; Ramjugernath, Deresh; Koorbanally, Neil |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| a | 8.012 ± 0.0002 Å |
| b | 12.0546 ± 0.0003 Å |
| c | 14.3104 ± 0.0004 Å |
| α | 75.328 ± 0.001° |
| β | 89.128 ± 0.001° |
| γ | 89.831 ± 0.001° |
| Cell volume | 1336.9 ± 0.06 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0422 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.0974 |
| Weighted residual factors for all reflections included in the refinement | 0.0994 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.144 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 159037 (current) | 2015-09-29 | cif/ Adding structures of 7222343, 7222344, 7222345, 7222346 via cif-deposit CGI script. |
7222346.cif |
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Users of the data should acknowledge the original authors of the
structural data.