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Information card for entry 2022280
Preview
| Coordinates | 2022280.cif |
|---|---|
| Structure factors | 2022280.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[4-(benzyloxy)benzoate] |
|---|---|
| Formula | C38 H32 O6 |
| Calculated formula | C38 H32 O6 |
| SMILES | O(C(=O)c1ccc(OCc2ccccc2)cc1)[C@@H]1[C@H](OC(=O)c2ccc(OCc3ccccc3)cc2)Cc2ccccc2C1 |
| 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 | 10.239 ± 0.004 Å |
| b | 13.056 ± 0.005 Å |
| c | 23.923 ± 0.009 Å |
| α | 86.992 ± 0.011° |
| β | 89.198 ± 0.01° |
| γ | 73.621 ± 0.006° |
| Cell volume | 3064 ± 2 Å3 |
| Cell temperature | 193.4 K |
| Ambient diffraction temperature | 193.4 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.093 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.1153 |
| Weighted residual factors for all reflections included in the refinement | 0.1393 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.993 |
| 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. |
2022280.cif 2022280.hkl |
| 259242 | 2020-11-25 | cif/ hkl/ Adding structures of 2022277, 2022278, 2022279, 2022280, 2022281, 2022282 via cif-deposit CGI script. |
2022280.cif 2022280.hkl |
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Users of the data should acknowledge the original authors of the
structural data.