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Information card for entry 2022277
Preview
| Coordinates | 2022277.cif |
|---|---|
| Structure factors | 2022277.hkl |
| Original IUCr paper | HTML |
| Chemical name | (2<i>R</i>,3<i>S</i>)-1,2,3,4-Tetrahydronaphthalene-2,3-diyl bis[3,4,5-tris(benzyloxy)benzoate] |
|---|---|
| Formula | C66 H56 O10 |
| Calculated formula | C66 H56 O10 |
| 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 | 13.574 ± 0.003 Å |
| b | 13.829 ± 0.003 Å |
| c | 14.657 ± 0.003 Å |
| α | 79.013 ± 0.006° |
| β | 87.544 ± 0.009° |
| γ | 83.381 ± 0.008° |
| Cell volume | 2682.3 ± 1 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 | 0.0961 |
| Residual factor for significantly intense reflections | 0.0559 |
| Weighted residual factors for significantly intense reflections | 0.1182 |
| Weighted residual factors for all reflections included in the refinement | 0.1405 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 259242 (current) | 2020-11-25 | cif/ hkl/ Adding structures of 2022277, 2022278, 2022279, 2022280, 2022281, 2022282 via cif-deposit CGI script. |
2022277.cif 2022277.hkl |
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Users of the data should acknowledge the original authors of the
structural data.