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Information card for entry 1555560
Preview
| Coordinates | 1555560.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H8 F2 N2 O S |
|---|---|
| Calculated formula | C14 H8 F2 N2 O S |
| SMILES | c12ccccc1sc(n2)NC(=O)c1cc(ccc1F)F |
| Title of publication | Aerobic Copper-Mediated Domino Three-Component Approach to 2-Aminobenzothiazole Derivatives. |
| Authors of publication | Castanheiro, Thomas; Suffert, Jean; Gulea, Mihaela; Donnard, Morgan |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 11 |
| Pages of publication | 2588 - 2591 |
| a | 5.737 ± 0.0005 Å |
| b | 7.6865 ± 0.0007 Å |
| c | 13.5874 ± 0.0012 Å |
| α | 88.575 ± 0.002° |
| β | 86.523 ± 0.002° |
| γ | 88.004 ± 0.002° |
| Cell volume | 597.55 ± 0.09 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0563 |
| Residual factor for significantly intense reflections | 0.0443 |
| Weighted residual factors for significantly intense reflections | 0.1068 |
| Weighted residual factors for all reflections included in the refinement | 0.1143 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1555560.cif |
| 238895 | 2019-11-24 | cif/ Adding structures of 1555560 via cif-deposit CGI script. |
1555560.cif |
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Users of the data should acknowledge the original authors of the
structural data.