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Information card for entry 7222344
Preview
| Coordinates | 7222344.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H18 Br F2 N O3 |
|---|---|
| Calculated formula | C14 H18 Br F2 N O3 |
| SMILES | c1(c(c(ccc1Br)F)F)OC[C@H](C)NC(=O)OC(C)(C)C |
| 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 | 5.1112 ± 0.0003 Å |
| b | 10.022 ± 0.0006 Å |
| c | 15.558 ± 0.0009 Å |
| α | 90° |
| β | 95.979 ± 0.002° |
| γ | 90° |
| Cell volume | 792.61 ± 0.08 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.041 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.0708 |
| Weighted residual factors for all reflections included in the refinement | 0.0774 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
7222344.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7222344.cif |
| 159037 | 2015-09-29 | cif/ Adding structures of 7222343, 7222344, 7222345, 7222346 via cif-deposit CGI script. |
7222344.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.