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Information card for entry 1547673
Preview
| Coordinates | 1547673.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H14 N3 O0.5 S |
|---|---|
| Calculated formula | C18 H14 N3 O0.5 S |
| SMILES | s1cccc1c1nc2ccccc2c(=N)n1c1ccccc1.O |
| Title of publication | Synthesis of Substituted Quinazolin-4(3H)-imines From Aryldiazonium Salts, Nitriles and 2-Cyanoanilines via A Metal-Free Tandem Approach. |
| Authors of publication | Ramanathan, Mani; Liu, Yi-Hung; Peng, Shie-Ming; Liu, Shiuh-Tzung |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 21 |
| Pages of publication | 5840 - 5843 |
| a | 8.2595 ± 0.0007 Å |
| b | 10.2305 ± 0.0008 Å |
| c | 10.237 ± 0.0006 Å |
| α | 98.393 ± 0.006° |
| β | 113.578 ± 0.007° |
| γ | 95.939 ± 0.007° |
| Cell volume | 771.71 ± 0.11 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 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 | 0.0726 |
| Residual factor for significantly intense reflections | 0.0536 |
| Weighted residual factors for significantly intense reflections | 0.1469 |
| Weighted residual factors for all reflections included in the refinement | 0.1678 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1547673.cif |
| 202839 | 2017-11-07 | cif/ Updating files of 1547673 Original log message: Adding full bibliography for 1547673.cif. |
1547673.cif |
| 202003 | 2017-10-14 | cif/ Adding structures of 1547673 via cif-deposit CGI script. |
1547673.cif |
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Users of the data should acknowledge the original authors of the
structural data.