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Information card for entry 2243713
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| Coordinates | 2243713.cif |
|---|---|
| Structure factors | 2243713.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Lawinal |
|---|---|
| Chemical name | (2<i>S</i>)-5,7-Dihydroxy-6-methyl-4-oxo-2-phenylchromane-8-carbaldehyde |
| Formula | C17 H14 O5 |
| Calculated formula | C17 H14 O5 |
| SMILES | O1[C@@H](CC(=O)c2c(O)c(c(O)c(C=O)c12)C)c1ccccc1 |
| Title of publication | Isolation and crystal structure of lawinal |
| Authors of publication | Suthiphasilp, Virayu; Meesakul, Pornphimol; Richardson, Christopher; Pyne, Stephen G.; Laphookhieo, Surat |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 1 |
| Pages of publication | 75 - 78 |
| a | 18.9581 ± 0.0014 Å |
| b | 6.6461 ± 0.0004 Å |
| c | 22.4043 ± 0.0016 Å |
| α | 90° |
| β | 94.163 ± 0.007° |
| γ | 90° |
| Cell volume | 2815.4 ± 0.3 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 3 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | I 1 2 1 |
| Hall space group symbol | I 2y |
| Residual factor for all reflections | 0.0654 |
| Residual factor for significantly intense reflections | 0.0526 |
| Weighted residual factors for significantly intense reflections | 0.1346 |
| Weighted residual factors for all reflections included in the refinement | 0.1435 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| 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 |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2243713.cif 2243713.hkl |
| 260148 | 2020-12-25 | cif/ hkl/ Adding structures of 2243713 via cif-deposit CGI script. |
2243713.cif 2243713.hkl |
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Users of the data should acknowledge the original authors of the
structural data.