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Information card for entry 1546218
Preview
| Coordinates | 1546218.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H15 N3 O2 |
|---|---|
| Calculated formula | C23 H15 N3 O2 |
| SMILES | c12c(c3ccccc3)nnn2c2c(C(=O)OC(=C1)c1ccccc1)cccc2 |
| Title of publication | Silver(I)-Catalyzed Regioselective Synthesis of Triazole Fused-1,5-Benzoxazocinones. |
| Authors of publication | Barve, Indrajeet J.; Thikekar, Tushar Ulhas; Sun, Chung-Ming |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 9 |
| Pages of publication | 2370 - 2373 |
| a | 21.6276 ± 0.0014 Å |
| b | 21.6276 ± 0.0014 Å |
| c | 8.1936 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3832.6 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 114 |
| Hermann-Mauguin space group symbol | P -4 21 c |
| Hall space group symbol | P -4 2n |
| Residual factor for all reflections | 0.1274 |
| Residual factor for significantly intense reflections | 0.0981 |
| Weighted residual factors for significantly intense reflections | 0.2457 |
| Weighted residual factors for all reflections included in the refinement | 0.2641 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 197363 (current) | 2017-06-05 | cif/ Adding structures of 1546218 via cif-deposit CGI script. |
1546218.cif |
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