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Information card for entry 7132376
Preview
| Coordinates | 7132376.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H9 N O |
|---|---|
| Calculated formula | C14 H9 N O |
| SMILES | O=C(c1ccc(cc1)C#N)c1ccccc1 |
| Title of publication | Synthesis of unsymmetrical ketones via dual catalysed cross-coupling of α,β-unsaturated carboxylic acids with aryldiazonium salts |
| Authors of publication | Chand, Shiv; Sharma, Anup Kumar; Pandey, Anand Kumar; Singh, Krishna Nand |
| Journal of publication | Chemical Communications |
| Year of publication | 2023 |
| a | 3.9049 ± 0.0005 Å |
| b | 23.03 ± 0.003 Å |
| c | 11.4621 ± 0.0012 Å |
| α | 90° |
| β | 92.136 ± 0.007° |
| γ | 90° |
| Cell volume | 1030.1 ± 0.2 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 | 0.1108 |
| Residual factor for significantly intense reflections | 0.0787 |
| Weighted residual factors for significantly intense reflections | 0.1751 |
| Weighted residual factors for all reflections included in the refinement | 0.1914 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 297561 (current) | 2025-02-01 | cif/7 Fixing Z values and formulae |
7132376.cif |
| 287693 | 2023-11-21 | cif/ Adding structures of 7132376 via cif-deposit CGI script. |
7132376.cif |
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