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Information card for entry 1513461
Preview
| Coordinates | 1513461.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H9 F3 O2 S |
|---|---|
| Calculated formula | C13 H9 F3 O2 S |
| SMILES | s1c2c(cccc2)c([C@@H]2OC(=O)C[C@H]2C(F)(F)F)c1.s1c2c(cccc2)c([C@H]2OC(=O)C[C@@H]2C(F)(F)F)c1 |
| Title of publication | Highly Regio- and Diastereoselective Synthesis of CF3-Substituted Lactones via Photoredox-Catalyzed Carbolactonization of Alkenoic Acids. |
| Authors of publication | Yasu, Yusuke; Arai, Yusuke; Tomita, Ren; Koike, Takashi; Akita, Munetaka |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 3 |
| Pages of publication | 780 - 783 |
| a | 5.119 ± 0.002 Å |
| b | 8.73 ± 0.003 Å |
| c | 14.233 ± 0.006 Å |
| α | 74.729 ± 0.005° |
| β | 80.666 ± 0.005° |
| γ | 79.881 ± 0.005° |
| Cell volume | 599.5 ± 0.4 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0599 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.1175 |
| Weighted residual factors for all reflections included in the refinement | 0.1234 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513461.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1513461.cif |
| 104594 | 2014-03-11 | cif/ Adding structures of 1513461 via cif-deposit CGI script. |
1513461.cif |
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Users of the data should acknowledge the original authors of the
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