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Information card for entry 7130162
Preview
| Coordinates | 7130162.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H16 N4 |
|---|---|
| Calculated formula | C19 H16 N4 |
| SMILES | c1ccc(cc1)CCc1c(c2ccccc2)nc(c(C#N)n1)N |
| Title of publication | Photoredox/copper cocatalyzed domino cyclization of oxime esters with TMSCN: access to antifungal active tetrasubstituted pyrazines |
| Authors of publication | Cao, Shujun; Yuan, Weidong; Li, Yun; Teng, Xinjie; Si, Huaxing; Chen, Rongshun; Zhu, Yingguang |
| Journal of publication | Chemical Communications |
| Year of publication | 2022 |
| a | 6.331 ± 0.0009 Å |
| b | 9.741 ± 0.0013 Å |
| c | 13.1586 ± 0.0019 Å |
| α | 80.485 ± 0.004° |
| β | 88.98 ± 0.005° |
| γ | 82.009 ± 0.005° |
| Cell volume | 792.55 ± 0.19 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0886 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.1184 |
| Weighted residual factors for all reflections included in the refinement | 0.1374 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275703 (current) | 2022-06-01 | cif/ Adding structures of 7130162 via cif-deposit CGI script. |
7130162.cif |
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Users of the data should acknowledge the original authors of the
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