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Information card for entry 4037483
Preview
| Coordinates | 4037483.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H17 Cl N2 O |
|---|---|
| Calculated formula | C23 H17 Cl N2 O |
| SMILES | Clc1ccc(N2C(=O)n3c4ccccc4c(c3C2c2ccccc2)C)cc1 |
| Title of publication | Ag-Catalyzed Intramolecular Sequential Vicinal Diamination of Alkynes with Isocyanates: Synthesis of Fused Indole-Cyclic Urea Derivatives. |
| Authors of publication | Rajesh, Manda; Puri, Surendra; Kant, Ruchir; Sridhar Reddy, Maddi |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2017 |
| Journal volume | 82 |
| Journal issue | 10 |
| Pages of publication | 5169 - 5177 |
| a | 8.55 ± 0.003 Å |
| b | 10.09 ± 0.003 Å |
| c | 21.776 ± 0.007 Å |
| α | 90° |
| β | 93.816 ± 0.008° |
| γ | 90° |
| Cell volume | 1874.4 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1004 |
| Residual factor for significantly intense reflections | 0.0525 |
| Weighted residual factors for significantly intense reflections | 0.1341 |
| Weighted residual factors for all reflections included in the refinement | 0.1508 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71075 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. |
4037483.cif |
| 236228 | 2019-11-24 | cif/ Adding structures of 4037483 via cif-deposit CGI script. |
4037483.cif |
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Users of the data should acknowledge the original authors of the
structural data.