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Information card for entry 4120165
Preview
| Coordinates | 4120165.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H14 N2 O3 |
|---|---|
| Calculated formula | C13 H14 N2 O3 |
| SMILES | O(/N=C(C)/c1c(cc(OCC2OC2)cc1)C#N)C |
| Title of publication | Rhodium-Catalyzed Directed C-H Cyanation of Arenes with N-Cyano-N-phenyl-p-toluenesulfonamide |
| Authors of publication | Tian-Jun Gong; Bin Xiao; Wan-Min Cheng; Wei Su; Jun Xu; Zhao-Jing Liu; Lei Liu; Yao Fu |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 10630 - 10633 |
| a | 12.4072 ± 0.0002 Å |
| b | 13.2641 ± 0.0002 Å |
| c | 7.6196 ± 0.0001 Å |
| α | 90° |
| β | 96.37 ± 0.001° |
| γ | 90° |
| Cell volume | 1246.22 ± 0.03 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 ± 2 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 | 0.0444 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.1056 |
| Weighted residual factors for all reflections included in the refinement | 0.1102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4120165.cif |
| 178978 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/01. |
4120165.cif |
| 105807 | 2014-03-13 | cif/ Adding structures of 4120165 via cif-deposit CGI script. |
4120165.cif |
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Users of the data should acknowledge the original authors of the
structural data.