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Information card for entry 1555954
Preview
| Coordinates | 1555954.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H13 N O |
|---|---|
| Calculated formula | C13 H13 N O |
| SMILES | C(=O)(c1c(cc(C)[nH]1)C)c1ccccc1 |
| Title of publication | Synthesis of Multifunctionalized 2-Carbonylpyrrole by Rhodium-Catalyzed Transannulation of 1-Sulfonyl-1,2,3-triazole with β-Diketone. |
| Authors of publication | Cheng, Wanli; Tang, Yanhua; Xu, Ze-Feng; Li, Chuan-Ying |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 23 |
| Pages of publication | 6168 - 6171 |
| a | 13.4161 ± 0.0015 Å |
| b | 5.5776 ± 0.0005 Å |
| c | 15.6055 ± 0.0014 Å |
| α | 90° |
| β | 106.023 ± 0.003° |
| γ | 90° |
| Cell volume | 1122.39 ± 0.19 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0847 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.1194 |
| Weighted residual factors for all reflections included in the refinement | 0.1538 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 239275 (current) | 2019-11-24 | cif/ Adding structures of 1555954 via cif-deposit CGI script. |
1555954.cif |
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