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Information card for entry 2022140
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| Coordinates | 2022140.cif |
|---|---|
| Structure factors | 2022140.hkl |
| Original IUCr paper | HTML |
| Common name | Oroxylin A |
|---|---|
| Chemical name | 5,7-Dihydroxy-6-methoxy-2-phenyl-4<i>H</i>-chromen-4-one |
| Formula | C16 H12 O5 |
| Calculated formula | C16 H12 O5 |
| SMILES | O1C(c2ccccc2)=CC(=O)c2c(O)c(OC)c(O)cc12 |
| 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 | 3.8224 ± 0.0002 Å |
| b | 19.5339 ± 0.0007 Å |
| c | 16.536 ± 0.0006 Å |
| α | 90° |
| β | 91.604 ± 0.004° |
| γ | 90° |
| Cell volume | 1234.2 ± 0.09 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0564 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.1075 |
| Weighted residual factors for all reflections included in the refinement | 0.113 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| 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. |
2022140.cif 2022140.hkl |
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Users of the data should acknowledge the original authors of the
structural data.