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Information card for entry 1559472
Preview
| Coordinates | 1559472.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H16 O6 |
|---|---|
| Calculated formula | C19 H16 O6 |
| Title of publication | Single Crystal X-Ray Structure for the Disordered Two Independent Molecules of Novel Isoflavone: Synthesis, Hirshfeld Surface Analysis, Inhibition and Docking Studies on IKKβ of 3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-6,7-dimethoxy-4H-chromen-4-one |
| Authors of publication | Shin, Soon Young; Lee, Young Han; Lim, Yoongho; Lee, Ha Jin; Lee, Ji Hye; Yoo, Miri; Ahn, Seunghyun; Koh, Dongsoo |
| Journal of publication | Crystals |
| Year of publication | 2020 |
| Journal volume | 10 |
| Journal issue | 10 |
| Pages of publication | 911 |
| a | 12.0654 ± 0.0005 Å |
| b | 11.0666 ± 0.0005 Å |
| c | 23.955 ± 0.0011 Å |
| α | 90° |
| β | 101.376 ± 0.0016° |
| γ | 90° |
| Cell volume | 3135.7 ± 0.2 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 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 | 0.0666 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.1004 |
| Weighted residual factors for all reflections included in the refinement | 0.1179 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1559472.cif |
| 259002 | 2020-11-06 | cif/ Adding structures of 1559472 via cif-deposit CGI script. |
1559472.cif |
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Users of the data should acknowledge the original authors of the
structural data.