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Information card for entry 7112601
Preview
| Coordinates | 7112601.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H17 N O2 |
|---|---|
| Calculated formula | C19 H17 N O2 |
| SMILES | O=C(OC)c1cc(n(c2ccccc2)c1C)c1ccccc1 |
| Title of publication | Copper-mediated cross-coupling–cyclization–oxidation: a one-pot reaction to construct polysubstituted pyrroles. |
| Authors of publication | Liu, Pei; Liu, Jin-Ling; Wang, Heng-Shan; Pan, Ying-Ming; Liang, Hong; Chen, Zhen-Feng |
| Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
| Year of publication | 2014 |
| Journal volume | 50 |
| Journal issue | 37 |
| Pages of publication | 4795 - 4798 |
| a | 8.7792 ± 0.0008 Å |
| b | 25.118 ± 0.002 Å |
| c | 14.2371 ± 0.0013 Å |
| α | 90° |
| β | 103.655 ± 0.002° |
| γ | 90° |
| Cell volume | 3050.8 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 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 | 0.1335 |
| Residual factor for significantly intense reflections | 0.0581 |
| Weighted residual factors for significantly intense reflections | 0.118 |
| Weighted residual factors for all reflections included in the refinement | 0.1505 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.981 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7112601.cif |
| 210841 | 2018-09-11 | cif/7/11/ Updating bibliography in entries 7112286, 7112601. Marking entry 7112601 as a duplicate of entry 7112286. |
7112601.cif |
| 180240 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/26. |
7112601.cif |
| 117079 | 2014-06-14 | cif/7 Adjusting Z value and formulae for several entries |
7112601.cif |
| 111337 | 2014-04-21 | cif/ Adding structures of 7112601 via cif-deposit CGI script. |
7112601.cif |
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