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Information card for entry 4034665
Preview
| Coordinates | 4034665.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H13 N3 O |
|---|---|
| Calculated formula | C13 H13 N3 O |
| SMILES | O=c1n(c2ccccc2nc1CCCC#N)C |
| Title of publication | Metal-Free Direct C-H Cyanoalkylation of Quinoxalin-2(1 H)-Ones by Organic Photoredox Catalysis. |
| Authors of publication | Zhang, Wei; Pan, Yu-Liang; Yang, Chen; Chen, Li; Li, Xin; Cheng, Jin-Pei |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 12 |
| Pages of publication | 7786 - 7795 |
| a | 15.447 ± 0.003 Å |
| b | 4.7022 ± 0.0009 Å |
| c | 16.247 ± 0.003 Å |
| α | 90° |
| β | 103.12 ± 0.03° |
| γ | 90° |
| Cell volume | 1149.3 ± 0.4 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 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 | 0.0551 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.1281 |
| Weighted residual factors for all reflections included in the refinement | 0.1393 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 223142 (current) | 2019-11-04 | cif/ Adding structures of 4034665 via cif-deposit CGI script. |
4034665.cif |
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