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Information card for entry 7157199
Preview
| Coordinates | 7157199.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H9 F3 O2 S |
|---|---|
| Calculated formula | C11 H9 F3 O2 S |
| Title of publication | Synthesis of meta-Substituted Anilines via Three-Component Reaction of Acetone, Amines, and 1,3-Diketones |
| Authors of publication | Galeev, Andrew R.; Mokrushin, Ivan G.; Dmitriev, Maksim V.; Mashevskaya, Irina V.; Maslivets, Andrey N.; Rubin, Michael |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2019 |
| a | 8.47 ± 0.002 Å |
| b | 13.267 ± 0.003 Å |
| c | 9.675 ± 0.002 Å |
| α | 90° |
| β | 91.53 ± 0.02° |
| γ | 90° |
| Cell volume | 1086.8 ± 0.4 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295.15 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0561 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.1132 |
| Weighted residual factors for all reflections included in the refinement | 0.1221 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7157199.cif |
| 227690 | 2019-11-13 | cif/ Adding structures of 7157198, 7157199, 7157200, 7157201, 7157202 via cif-deposit CGI script. |
7157199.cif |
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Users of the data should acknowledge the original authors of the
structural data.