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Information card for entry 2019243
Preview
| Coordinates | 2019243.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | glabridin |
|---|---|
| Chemical name | 4-[(3<i>R</i>)-8,8-Dimethyl-3,4-dihydro-2<i>H</i>-pyrano[2,3-<i>f</i>]chromen-3-yl]benzene-1,3-diol |
| Formula | C20 H20 O4 |
| Calculated formula | C20 H20 O4 |
| SMILES | Oc1ccc(c(c1)O)[C@@H]1COc2c(C1)ccc1c2C=CC(O1)(C)C |
| Title of publication | Absolute configuration of naturally occurring glabridin |
| Authors of publication | Simmler, Charlotte; Fronczek, Frank R.; Pauli, Guido F.; Santarsiero, Bernard D. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 11 |
| Pages of publication | 1212 - 1216 |
| a | 6.3744 ± 0.001 Å |
| b | 11.961 ± 0.002 Å |
| c | 21.041 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1604.3 ± 0.4 Å3 |
| Cell temperature | 92 ± 2 K |
| Ambient diffraction temperature | 92 ± 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 | 0.0282 |
| Residual factor for significantly intense reflections | 0.0255 |
| Weighted residual factors for significantly intense reflections | 0.0599 |
| Weighted residual factors for all reflections included in the refinement | 0.0614 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019243.cif |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019243.cif |
| 91177 | 2013-12-09 | cif/ Adding structures of 2019243 via cif-deposit CGI script. |
2019243.cif |
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Users of the data should acknowledge the original authors of the
structural data.