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Information card for entry 1553249
Preview
| Coordinates | 1553249.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H24 O5 |
|---|---|
| Calculated formula | C21 H24 O5 |
| SMILES | O[C@H]1/C(c2ccc(OC)cc2CC1)=C/c1cc(OC)c(OC)c(OC)c1 |
| Title of publication | Quantum chemistry calculation-aided structural optimization of combretastatin A-4-like tubulin polymerization inhibitors: improved stability and biological activity. |
| Authors of publication | Jiang, Junhang; Zheng, Canhui; Zhu, Kongkai; Liu, Jia; Sun, Nannan; Wang, Chongqing; Jiang, Hualiang; Zhu, Ju; Luo, Cheng; Zhou, Youjun |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2015 |
| Journal volume | 58 |
| Journal issue | 5 |
| Pages of publication | 2538 - 2546 |
| a | 4.9653 ± 0.0001 Å |
| b | 10.6228 ± 0.0002 Å |
| c | 34.2129 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1804.57 ± 0.06 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0462 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1147 |
| Weighted residual factors for all reflections included in the refinement | 0.1163 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1553249.cif |
| 234006 | 2019-11-23 | cif/ Adding structures of 1553249 via cif-deposit CGI script. |
1553249.cif |
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Users of the data should acknowledge the original authors of the
structural data.