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Information card for entry 2022250
Preview
| Coordinates | 2022250.cif |
|---|---|
| Structure factors | 2022250.hkl |
| Original IUCr paper | HTML |
| Common name | Combretastatin A-4 |
|---|---|
| Chemical name | 2-Methoxy-5-[(<i>E</i>)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol |
| Formula | C18 H20 O5 |
| Calculated formula | C18 H20 O5 |
| SMILES | c1(cc(OC)c(OC)c(OC)c1)/C=C\c1cc(O)c(OC)cc1 |
| Title of publication | Two new polymorphic forms of combretastatin A-4, an antitumour agent |
| Authors of publication | Grześkiewicz, Anita M.; Stefański, Tomasz; Dutkiewicz, Zbigniew; Buśko, Daria; Kubicki, Maciej |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 10 |
| Pages of publication | 958 - 964 |
| a | 9.9167 ± 0.0005 Å |
| b | 6.9587 ± 0.0005 Å |
| c | 23.2803 ± 0.0015 Å |
| α | 90° |
| β | 96.988 ± 0.006° |
| γ | 90° |
| Cell volume | 1594.58 ± 0.17 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0978 |
| Residual factor for significantly intense reflections | 0.0471 |
| Weighted residual factors for significantly intense reflections | 0.0869 |
| Weighted residual factors for all reflections included in the refinement | 0.1075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 259025 (current) | 2020-11-07 | cif/ Updating files of 2022250, 2022251 Original log message: Adding full bibliography for 2022250--2022251.cif. |
2022250.cif 2022250.hkl |
| 256709 | 2020-09-24 | cif/ hkl/ Adding structures of 2022250, 2022251 via cif-deposit CGI script. |
2022250.cif 2022250.hkl |
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Users of the data should acknowledge the original authors of the
structural data.