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Information card for entry 1513705
Preview
| Coordinates | 1513705.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H13 F6 N O6 |
|---|---|
| Calculated formula | C20 H13 F6 N O6 |
| SMILES | FC(F)(F)C1(OC(=C1C(F)(F)F)c1ccc(OC)cc1)COC(=O)c1ccc(N(=O)=O)cc1 |
| Title of publication | Effect of the trifluoromethyl group on torquoselectivity in the 4π ring-opening reaction of oxetenes: stereoselective synthesis of tetrasubstituted olefins |
| Authors of publication | Aikawa, Kohsuke; Shimizu, Natsumi; Honda, Kazuya; Hioki, Yūta; Mikami, Koichi |
| Journal of publication | Chemical Science |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 1 |
| Pages of publication | 410 |
| a | 22.067 ± 0.011 Å |
| b | 6.117 ± 0.003 Å |
| c | 29.455 ± 0.015 Å |
| α | 90° |
| β | 92.449 ± 0.006° |
| γ | 90° |
| Cell volume | 3972 ± 3 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for all reflections included in the refinement | 0.114 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71075 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. |
1513705.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. |
1513705.cif |
| 105111 | 2014-03-11 | cif/ Adding structures of 1513704, 1513705, 1513706, 1513707 via cif-deposit CGI script. |
1513705.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.