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Information card for entry 4506059
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| Coordinates | 4506059.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | glycyrrhizic acid 4.26 propionic acid 3.94 water solvate |
|---|---|
| Chemical name | 3beta-[O-beta-D-glucopyranuronosyl- beta-D-glucopyranuronosyloxy]-ll-oxo- (18betaH)-olean-12-en-30beta-oic acid water/propionic acid solvate |
| Formula | C54.78 H95.44 O28.1 |
| Calculated formula | C54.577 H89.842 O28.106 |
| Title of publication | Supramolecular Organization of Neutral and Ionic Forms of Pharmaceutically Relevant Glycyrrhizic Acid—Amphiphile Self-Assembly and Inclusion of Small Drug Molecules |
| Authors of publication | Tykarska, Ewa; Sobiak, Stanisław; Gdaniec, Maria |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 4 |
| Pages of publication | 2133 |
| a | 10.6054 ± 0.0002 Å |
| b | 11.3456 ± 0.0002 Å |
| c | 52.5014 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6317.21 ± 0.17 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 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 | 0.0721 |
| Residual factor for significantly intense reflections | 0.0716 |
| Weighted residual factors for significantly intense reflections | 0.1984 |
| Weighted residual factors for all reflections included in the refinement | 0.199 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4506059.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506059.cif |
| 57501 | 2012-05-18 | cif/ Adding structures of 4506059, 4506060, 4506061 via cif-deposit CGI script. |
4506059.cif |
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Users of the data should acknowledge the original authors of the
structural data.