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Information card for entry 1547552
Preview
| Coordinates | 1547552.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H16 N2 O |
|---|---|
| Calculated formula | C14 H16 N2 O |
| SMILES | c12ccccc1[C@H](NC(=O)C)[C@H](CC#N)CC2.c12ccccc1[C@@H](NC(=O)C)[C@@H](CC#N)CC2 |
| Title of publication | γ-Amino Butyric Acid (GABA) Synthesis Enabled by Copper-Catalyzed Carboamination of Alkenes. |
| Authors of publication | Zhu, Nengbo; Wang, Ting; Ge, Liang; Li, Yajun; Zhang, Xinhao; Bao, Hongli |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 18 |
| Pages of publication | 4718 - 4721 |
| a | 14.952 ± 0.003 Å |
| b | 18.354 ± 0.004 Å |
| c | 9.4968 ± 0.0019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2606.2 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.1369 |
| Residual factor for significantly intense reflections | 0.115 |
| Weighted residual factors for significantly intense reflections | 0.2576 |
| Weighted residual factors for all reflections included in the refinement | 0.273 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.311 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201703 (current) | 2017-10-05 | cif/ Adding structures of 1547552 via cif-deposit CGI script. |
1547552.cif |
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Users of the data should acknowledge the original authors of the
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