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Information card for entry 7225525
Preview
| Coordinates | 7225525.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H6 Br N O |
|---|---|
| Calculated formula | C9 H6 Br N O |
| SMILES | Brc1ccc(c2oncc2)cc1 |
| Title of publication | TEMPO-catalyzed Synthesis of 5-Substituted Isoxazoles from Propargylic Ketones and TMSN3 |
| Authors of publication | He, Yan; Xie, Yu-Yang; Wang, Ying-chun; Bin, Xiao-min; Hu, Da-chao; Wang, Hengshan; Pan, Ying-ming |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| a | 10.441 ± 0.01 Å |
| b | 13.965 ± 0.013 Å |
| c | 5.949 ± 0.006 Å |
| α | 90° |
| β | 95.114 ± 0.013° |
| γ | 90° |
| Cell volume | 864 ± 1.4 Å3 |
| Cell temperature | 296.15 K |
| Ambient diffraction temperature | 296.15 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 | 0.1021 |
| Residual factor for significantly intense reflections | 0.0604 |
| Weighted residual factors for significantly intense reflections | 0.143 |
| Weighted residual factors for all reflections included in the refinement | 0.1599 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.148 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 183457 (current) | 2016-06-14 | cif/ Adding structures of 7225525 via cif-deposit CGI script. |
7225525.cif |
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Users of the data should acknowledge the original authors of the
structural data.