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Information card for entry 1542953
Preview
| Coordinates | 1542953.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H15 Br N2 O |
|---|---|
| Calculated formula | C22 H15 Br N2 O |
| SMILES | Brc1c2c(n(cc2)/C(=N/c2ccccc2)C(=O)c2ccccc2)ccc1 |
| 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 | 7.9172 ± 0.0004 Å |
| b | 9.9111 ± 0.0006 Å |
| c | 12.2268 ± 0.0007 Å |
| α | 71.212 ± 0.0017° |
| β | 89.404 ± 0.0016° |
| γ | 76.745 ± 0.0015° |
| Cell volume | 882 ± 0.09 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0345 |
| Residual factor for significantly intense reflections | 0.0307 |
| Weighted residual factors for significantly intense reflections | 0.0767 |
| Weighted residual factors for all reflections included in the refinement | 0.0785 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| 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. |
1542953.cif |
| 182532 | 2016-05-04 | cif/ Updating files of 1542953, 1542954 Original log message: Adding full bibliography for 1542953--1542954.cif. |
1542953.cif |
| 180592 | 2016-03-30 | cif/ Adding structures of 1542953 via cif-deposit CGI script. |
1542953.cif |
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Users of the data should acknowledge the original authors of the
structural data.