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Information card for entry 1548997
Preview
| Coordinates | 1548997.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H22 F3 N O3 S |
|---|---|
| Calculated formula | C25 H22 F3 N O3 S |
| SMILES | S(=O)(=O)(N1c2ccccc2C(OCC(=CC1)c1ccccc1)C(F)(F)F)c1ccc(cc1)C |
| Title of publication | Access to benzo-fused nine-membered heterocyclic alkenes with a trifluoromethyl carbinol moiety <i>via</i> a double decarboxylative formal ring-expansion process under palladium catalysis. |
| Authors of publication | Das, Pulakesh; Gondo, Satoshi; Nagender, Punna; Uno, Hiroto; Tokunaga, Etsuko; Shibata, Norio |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 13 |
| Pages of publication | 3276 - 3281 |
| a | 16.8152 ± 0.0003 Å |
| b | 15.0512 ± 0.0003 Å |
| c | 17.5637 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4445.18 ± 0.16 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for all reflections included in the refinement | 0.1214 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.135 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| 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. |
1548997.cif |
| 228775 | 2019-11-17 | cif/ Updating files of 1548996, 1548997, 1548998, 1548999 Original log message: Adding full bibliography for 1548996--1548999.cif. |
1548997.cif |
| 206637 | 2018-02-24 | cif/ Adding structures of 1548996, 1548997, 1548998, 1548999 via cif-deposit CGI script. |
1548997.cif |
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Users of the data should acknowledge the original authors of the
structural data.