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Information card for entry 1518726
Preview
| Coordinates | 1518726.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H16 F4 O3 |
|---|---|
| Calculated formula | C22 H16 F4 O3 |
| SMILES | Fc1c(c2ccccc2)cc(O)c(c1c1ccc(cc1)C(F)(F)F)C(=O)OCC |
| Title of publication | One-pot synthesis of 3,5-disubstituted and polysubstituted phenols from acyclic precursors. |
| Authors of publication | Qian, Jinlong; Yi, Wenbin; Huang, Xin; Miao, Yongbo; Zhang, Junkai; Cai, Chun; Zhang, Wei |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 5 |
| Pages of publication | 1090 - 1093 |
| a | 7.668 ± 0.003 Å |
| b | 11.45 ± 0.004 Å |
| c | 11.497 ± 0.004 Å |
| α | 97.96 ± 0.006° |
| β | 98.584 ± 0.006° |
| γ | 103.944 ± 0.006° |
| Cell volume | 952.6 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0502 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.1015 |
| Weighted residual factors for all reflections included in the refinement | 0.1122 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1518726.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. |
1518726.cif |
| 134873 | 2015-04-04 | cif/ Updating files of 1518725, 1518726 Original log message: Adding full bibliography for 1518725--1518726.cif. |
1518726.cif |
| 131799 | 2015-02-13 | cif/ Adding structures of 1518726 via cif-deposit CGI script. |
1518726.cif |
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Users of the data should acknowledge the original authors of the
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