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Information card for entry 7158949
Preview
| Coordinates | 7158949.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H16 N2 O2 |
|---|---|
| Calculated formula | C22 H16 N2 O2 |
| SMILES | n1c2c(n(c(=O)c1c1c(C(=O)c3ccccc3)cccc1)C)cccc2 |
| Title of publication | Sustainable C-H Activation Approach for Palladium-Catalyzed, Regioselective, Functionalization of 1-Methyl-3-phenyl quinoxaline-2(1H)-ones in Water |
| Authors of publication | Prince, Prince; Kumar, Sandeep; Lalji, Ram Sunil Kumar; Gupta, Mohit; Kumar, Prashant; Kumar, Ravindra; Singh, Brajendra Kumar |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2022 |
| a | 24.354 ± 0.003 Å |
| b | 8.7486 ± 0.0014 Å |
| c | 16.091 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3428.4 ± 0.8 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.211 |
| Residual factor for significantly intense reflections | 0.078 |
| Weighted residual factors for significantly intense reflections | 0.1474 |
| Weighted residual factors for all reflections included in the refinement | 0.199 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.882 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 278724 (current) | 2022-10-23 | cif/ Adding structures of 7158949 via cif-deposit CGI script. |
7158949.cif |
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Users of the data should acknowledge the original authors of the
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