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Information card for entry 1542954
Preview
| Coordinates | 1542954.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H18 N2 O |
|---|---|
| Calculated formula | C22 H18 N2 O |
| SMILES | O=C(/C(=N\c1ccccc1)N1c2c(cccc2)CC1)c1ccccc1 |
| Title of publication | One-Pot Two-Step Multicomponent Process of Indole and Other Nitrogenous Heterocycles or Amines toward α-Oxo-acetamidines. |
| Authors of publication | Martinez-Ariza, Guillermo; McConnell, Nicholas; Hulme, Christopher |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 8 |
| Pages of publication | 1864 - 1867 |
| a | 9.2118 ± 0.0005 Å |
| b | 9.4709 ± 0.0006 Å |
| c | 10.8004 ± 0.0006 Å |
| α | 84.286 ± 0.001° |
| β | 77.568 ± 0.001° |
| γ | 64.183 ± 0.001° |
| Cell volume | 828.32 ± 0.08 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100.03 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0398 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0942 |
| Weighted residual factors for all reflections included in the refinement | 0.0967 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1542954.cif |
| 182532 | 2016-05-04 | cif/ Updating files of 1542953, 1542954 Original log message: Adding full bibliography for 1542953--1542954.cif. |
1542954.cif |
| 180593 | 2016-03-30 | cif/ Adding structures of 1542954 via cif-deposit CGI script. |
1542954.cif |
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Users of the data should acknowledge the original authors of the
structural data.