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Information card for entry 2022142
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| Coordinates | 2022142.cif |
|---|---|
| Structure factors | 2022142.hkl |
| Original IUCr paper | HTML |
| Common name | Wogonin Monohydrate |
|---|---|
| Chemical name | 5,7-Dihydroxy-8-methoxy-2-phenyl-4<i>H</i>-chromen-4-one monohydrate |
| Formula | C16 H14 O6 |
| Calculated formula | C16 H14 O6 |
| SMILES | O1C(=CC(=O)c2c(O)cc(O)c(OC)c12)c1ccccc1.O |
| Title of publication | Crystal structures of the flavonoid Oroxylin A and the regioisomers Negletein and Wogonin |
| Authors of publication | De Grano, Ruel Valerio Robles; Vashchenko, Elena V.; Nisar, Madiha; Sung, Herman H.-Y.; Vashchenko, Valerii V.; Williams, Ian D. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 5 |
| Pages of publication | 490 - 499 |
| a | 4.64835 ± 0.00006 Å |
| b | 16.4123 ± 0.0002 Å |
| c | 18.329 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1398.32 ± 0.03 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.15 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 | 0.0226 |
| Residual factor for significantly intense reflections | 0.022 |
| Weighted residual factors for significantly intense reflections | 0.0589 |
| Weighted residual factors for all reflections included in the refinement | 0.0593 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 252948 (current) | 2020-06-06 | cif/ hkl/ Adding structures of 2022140, 2022141, 2022142, 2022143 via cif-deposit CGI script. |
2022142.cif 2022142.hkl |
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Users of the data should acknowledge the original authors of the
structural data.