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Information card for entry 1534114
Preview
| Coordinates | 1534114.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H17 N3 O4 |
|---|---|
| Calculated formula | C14 H17 N3 O4 |
| SMILES | O=C1NC(C(=NN1)C(=O)OCC)c1ccc(OCC)cc1 |
| Title of publication | Tuning the Annulation Reactivity of Vinyl Azides and Carbazates: A Divergent Synthesis of Aza-pyrimidinones and Imidazoles. |
| Authors of publication | Shao, Jiaan; Liu, Xingyu; Shu, Ke; Tang, Pai; Luo, Jing; Chen, Wenteng; Yu, Yongping |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 18 |
| Pages of publication | 4502 - 4505 |
| a | 6.9191 ± 0.0002 Å |
| b | 16.135 ± 0.0005 Å |
| c | 14.3518 ± 0.0006 Å |
| α | 90° |
| β | 104.515 ± 0.003° |
| γ | 90° |
| Cell volume | 1551.09 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 4 |
| 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 | 0.0632 |
| Residual factor for significantly intense reflections | 0.0503 |
| Weighted residual factors for significantly intense reflections | 0.1418 |
| Weighted residual factors for all reflections included in the refinement | 0.1554 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 160466 (current) | 2015-10-06 | cif/ Adding structures of 1534114 via cif-deposit CGI script. |
1534114.cif |
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Users of the data should acknowledge the original authors of the
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