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Information card for entry 1558397
Preview
| Coordinates | 1558397.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H10 F6 I N O3 |
|---|---|
| Calculated formula | C17 H10 F6 I N O3 |
| SMILES | c12ccccc1C(C(F)(F)F)(C(F)(F)F)O[I]2c1cc2c(cc1)N(C(=O)O2)C |
| Title of publication | Site-selective aromatic C‒H λ3-iodanation with cyclic iodine(III) electrophile in solution and solid phases |
| Authors of publication | Ding, Wei; Wang, Chen; Tan, Jie Ren; Ho, Chang Chin; León, Felix; Garcia, Felipe; Yoshikai, Naohiko |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| a | 7.5364 ± 0.0003 Å |
| b | 8.1598 ± 0.0003 Å |
| c | 14.6308 ± 0.0006 Å |
| α | 74.8246 ± 0.0015° |
| β | 86.9207 ± 0.0015° |
| γ | 83.589 ± 0.0014° |
| Cell volume | 862.64 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0633 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.0714 |
| Weighted residual factors for all reflections included in the refinement | 0.0791 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 253384 (current) | 2020-06-24 | cif/ Adding structures of 1558397 via cif-deposit CGI script. |
1558397.cif |
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Users of the data should acknowledge the original authors of the
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