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Information card for entry 1556393
Preview
| Coordinates | 1556393.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H16 Br N3 O |
|---|---|
| Calculated formula | C16 H16 Br N3 O |
| SMILES | Brc1ccc([C@H](O)[C@@H](C)Cn2nnc3c2cccc3)cc1 |
| Title of publication | Chiral primary amine catalysed asymmetric conjugate addition of azoles to α-substituted vinyl ketones |
| Authors of publication | Fu, Niankai; Zhang, Long; Luo, Sanzhong; Cheng, Jin-Pei |
| Journal of publication | Org. Chem. Front. |
| Year of publication | 2014 |
| Journal volume | 1 |
| Journal issue | 1 |
| Pages of publication | 68 |
| a | 9.466 ± 0.006 Å |
| b | 12.4249 ± 0.0008 Å |
| c | 13.3396 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1568.9 ± 1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0299 |
| Residual factor for significantly intense reflections | 0.0286 |
| Weighted residual factors for significantly intense reflections | 0.0677 |
| Weighted residual factors for all reflections included in the refinement | 0.0684 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.115 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 244431 (current) | 2019-11-28 | cif/ Adding structures of 1556393 via cif-deposit CGI script. |
1556393.cif |
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