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Information card for entry 4035583
Preview
| Coordinates | 4035583.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H16 N4 O3 |
|---|---|
| Calculated formula | C22 H16 N4 O3 |
| SMILES | O(c1ccc(n2c(Nc3ccc(N(=O)=O)cc3)c(c3ccccc23)C#N)cc1)C |
| 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 | 8.4804 ± 0.0007 Å |
| b | 12.5579 ± 0.0011 Å |
| c | 18.2886 ± 0.0017 Å |
| α | 90° |
| β | 102.799 ± 0.006° |
| γ | 90° |
| Cell volume | 1899.3 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 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 | 0.1367 |
| Residual factor for significantly intense reflections | 0.0632 |
| Weighted residual factors for significantly intense reflections | 0.1402 |
| Weighted residual factors for all reflections included in the refinement | 0.184 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.955 |
| Diffraction radiation probe | x-ray |
| 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. |
4035583.cif |
| 227031 | 2019-11-11 | cif/ Adding structures of 4035583 via cif-deposit CGI script. |
4035583.cif |
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Users of the data should acknowledge the original authors of the
structural data.