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Information card for entry 4036988
Preview
| Coordinates | 4036988.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H11 N3 |
|---|---|
| Calculated formula | C18 H11 N3 |
| SMILES | n1(ccc2cccnc12)c1c(ccc2ccccc12)C#N |
| Title of publication | Ruthenium-Catalyzed Direct and Selective C-H Cyanation of N-(Hetero)aryl-7-azaindoles. |
| Authors of publication | Mishra, Aniket; Vats, Tripta Kumari; Deb, Indubhusan |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 15 |
| Pages of publication | 6525 - 6534 |
| a | 18.9453 ± 0.0019 Å |
| b | 6.9618 ± 0.0007 Å |
| c | 20.894 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2755.8 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1657 |
| Residual factor for significantly intense reflections | 0.0547 |
| Weighted residual factors for significantly intense reflections | 0.1316 |
| Weighted residual factors for all reflections included in the refinement | 0.1993 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.92 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 235522 (current) | 2019-11-23 | cif/ Adding structures of 4036988 via cif-deposit CGI script. |
4036988.cif |
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Users of the data should acknowledge the original authors of the
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