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Information card for entry 7127567
Preview
| Coordinates | 7127567.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H19 F O2 |
|---|---|
| Calculated formula | C27 H19 F O2 |
| SMILES | F[C@H](COC(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1)/C=C\c1ccccc1 |
| Title of publication | Photo-induced energy transfer relay of N-heterocyclic carbene catalysis: an asymmetric α-fluorination/isomerization cascade. |
| Authors of publication | Jiang, Xinhang; Li, En; Chen, Jiean; Huang, Yong |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2021 |
| Journal volume | 57 |
| Journal issue | 6 |
| Pages of publication | 729 - 732 |
| a | 13.5867 ± 0.0011 Å |
| b | 4.3673 ± 0.0004 Å |
| c | 16.8442 ± 0.0012 Å |
| α | 90° |
| β | 104.545 ± 0.008° |
| γ | 90° |
| Cell volume | 967.45 ± 0.14 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 0.2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0997 |
| Residual factor for significantly intense reflections | 0.0973 |
| Weighted residual factors for significantly intense reflections | 0.2945 |
| Weighted residual factors for all reflections included in the refinement | 0.2962 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7127567.cif |
| 261550 | 2021-02-05 | cif/ Updating files of 7127567 Original log message: Adding full bibliography for 7127567.cif. |
7127567.cif |
| 259848 | 2020-12-13 | cif/ Adding structures of 7127567 via cif-deposit CGI script. |
7127567.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.