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Information card for entry 8105660
Preview
| Coordinates | 8105660.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H16 O6 |
|---|---|
| Calculated formula | C17 H16 O6 |
| SMILES | O1[C@H](c2cc(OC)c(O)cc2)CC(=O)c2c(O)cc(OC)cc12 |
| Title of publication | Crystal structure of 5,4′-dihydroxy-7,3′-dimethoxyflavanone, C17H16O6 |
| Authors of publication | Cisterna, Jonathan; Bórquez, Jorge; Muñoz, Rubén; Simirgiotis, Mario; Cárdenas, Alejandro; Brito, Iván |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2019 |
| Journal volume | 234 |
| Journal issue | 3 |
| Pages of publication | 405 - 407 |
| a | 5.2601 ± 0.0003 Å |
| b | 12.7161 ± 0.0006 Å |
| c | 22.0116 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1472.31 ± 0.13 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.065 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.0982 |
| Weighted residual factors for all reflections included in the refinement | 0.1089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276727 (current) | 2022-07-07 | cif/ Adding structures of 8105660 via cif-deposit CGI script. |
8105660.cif |
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Users of the data should acknowledge the original authors of the
structural data.