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Information card for entry 4038053
Preview
| Coordinates | 4038053.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H13 F3 N2 O2 S |
|---|---|
| Calculated formula | C17 H13 F3 N2 O2 S |
| SMILES | s1c(nc2c1cccc2)[C@@](O)(c1c2c([nH]c1)cccc2)C(F)(F)F.O |
| Title of publication | Brønsted Acid-Catalyzed Asymmetric Friedel-Crafts Alkylation of Indoles with Benzothiazole-Bearing Trifluoromethyl Ketone Hydrates. |
| Authors of publication | Wang, Wei; Xiong, Wenhui; Wang, Jinping; Wang, Qiu-An; Yang, Wen |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| Journal volume | 85 |
| Journal issue | 6 |
| Pages of publication | 4398 - 4407 |
| a | 7.532 ± 0.007 Å |
| b | 9.197 ± 0.009 Å |
| c | 22.1 ± 0.02 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1531 ± 2 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273.15 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 | 0.0535 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.0873 |
| Weighted residual factors for all reflections included in the refinement | 0.0929 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4038053.cif |
| 250093 | 2020-04-04 | cif/ Updating files of 4038053 Original log message: Adding full bibliography for 4038053.cif. |
4038053.cif |
| 249302 | 2020-03-12 | cif/ Adding structures of 4038053 via cif-deposit CGI script. |
4038053.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.