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Information card for entry 2022282
Preview
| Coordinates | 2022282.cif |
|---|---|
| Structure factors | 2022282.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (2<i>R</i>,3<i>S</i>)-1,2,3,4-Tetrahydronaphthalene-2,3-diyl bis(2,4,6-trifluorobenzoate) |
|---|---|
| Formula | C24 H14 F6 O4 |
| Calculated formula | C24 H14 F6 O4 |
| SMILES | Fc1c(C(=O)O[C@@H]2[C@H](OC(=O)c3c(F)cc(F)cc3F)Cc3c(C2)cccc3)c(F)cc(F)c1 |
| Title of publication | Dibenzoate esters of <i>cis</i>-tetralin-2,3-diol as analogs of (–)-epigallocatechin gallate: synthesis and crystal structure of anticancer drug candidates |
| Authors of publication | Rutherford, Ryan Noboru; Ura, Shinji; Chan, Tak-Hang; Fukumoto, Kozo; Nishioka, Takanori; Renzetti, Andrea |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 12 |
| a | 23.308 ± 0.01 Å |
| b | 7.132 ± 0.003 Å |
| c | 27.253 ± 0.009 Å |
| α | 90° |
| β | 112.62 ± 0.03° |
| γ | 90° |
| Cell volume | 4182 ± 3 Å3 |
| Cell temperature | 193.4 K |
| Ambient diffraction temperature | 193.4 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.062 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.1131 |
| Weighted residual factors for all reflections included in the refinement | 0.1234 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.134 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2022282.cif 2022282.hkl |
| 259242 | 2020-11-25 | cif/ hkl/ Adding structures of 2022277, 2022278, 2022279, 2022280, 2022281, 2022282 via cif-deposit CGI script. |
2022282.cif 2022282.hkl |
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Users of the data should acknowledge the original authors of the
structural data.