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Information card for entry 4129211
Preview
| Coordinates | 4129211.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H16 Br N3 O |
|---|---|
| Calculated formula | C15 H16 Br N3 O |
| SMILES | Brc1c(nc(nc1)C)[C@@H](NC(=O)C)Cc1ccccc1 |
| Title of publication | Predictive Multivariate Linear Regression Analysis Guides Successful Catalytic Enantioselective Minisci Reactions of Diazines. |
| Authors of publication | Reid, Jolene P.; Proctor, Rupert S. J.; Sigman, Matthew S.; Phipps, Robert J. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| a | 8.9596 ± 0.0002 Å |
| b | 8.9596 ± 0.0002 Å |
| c | 38.488 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3089.6 ± 0.13 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 92 |
| Hermann-Mauguin space group symbol | P 41 21 2 |
| Hall space group symbol | P 4abw 2nw |
| Residual factor for all reflections | 0.0381 |
| Residual factor for significantly intense reflections | 0.0304 |
| Weighted residual factors for significantly intense reflections | 0.0603 |
| Weighted residual factors for all reflections included in the refinement | 0.0629 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 231174 (current) | 2019-11-22 | cif/ Adding structures of 4129211 via cif-deposit CGI script. |
4129211.cif |
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Users of the data should acknowledge the original authors of the
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