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Information card for entry 7228671
Preview
| Coordinates | 7228671.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H13 F N2 O3 S |
|---|---|
| Calculated formula | C16 H13 F N2 O3 S |
| SMILES | n1(cc(c2ccc(cc12)F)[C@H]1c2ccccc2OS(=O)(=O)N1)C |
| Title of publication | An asymmetric Brønsted acid-catalyzed Friedel–Crafts reaction of indoles with cyclic N-sulfimines |
| Authors of publication | Lee, Sang Gyu; Kim, Sung-Gon |
| Journal of publication | RSC Adv. |
| Year of publication | 2017 |
| Journal volume | 7 |
| Journal issue | 54 |
| Pages of publication | 34283 |
| a | 8.6807 ± 0.0003 Å |
| b | 10.7996 ± 0.0003 Å |
| c | 15.8435 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1485.3 ± 0.09 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0423 |
| Residual factor for significantly intense reflections | 0.0334 |
| Weighted residual factors for significantly intense reflections | 0.0805 |
| Weighted residual factors for all reflections included in the refinement | 0.0849 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7228671.cif |
| 198622 | 2017-07-11 | cif/ Adding structures of 7228671 via cif-deposit CGI script. |
7228671.cif |
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Users of the data should acknowledge the original authors of the
structural data.