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Information card for entry 4035584
Preview
| Coordinates | 4035584.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H19 N3 |
|---|---|
| Calculated formula | C19 H19 N3 |
| SMILES | n1(c2c(c(c1NC(C)(C)C)C#N)cccc2)c1ccccc1 |
| Title of publication | Copper Catalyzed Intramolecular N-Arylation of Ketene Aminals at Room Temperature: Synthesis of 2-Amino-3-cyanoindoles. |
| Authors of publication | Thirupathi, Annaram; Janni, Manojkumar; Peruncheralathan, Saravanan |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 15 |
| Pages of publication | 8668 - 8678 |
| a | 9.4287 ± 0.0004 Å |
| b | 9.7444 ± 0.0005 Å |
| c | 18.0606 ± 0.0008 Å |
| α | 90° |
| β | 103.808 ± 0.002° |
| γ | 90° |
| Cell volume | 1611.4 ± 0.13 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 3 |
| 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 | 0.0762 |
| Residual factor for significantly intense reflections | 0.0575 |
| Weighted residual factors for significantly intense reflections | 0.1957 |
| Weighted residual factors for all reflections included in the refinement | 0.2386 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.937 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4035584.cif |
| 227032 | 2019-11-11 | cif/ Adding structures of 4035584 via cif-deposit CGI script. |
4035584.cif |
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Users of the data should acknowledge the original authors of the
structural data.