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Information card for entry 4507548
Preview
| Coordinates | 4507548.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | monoammonium glicyrrhizinate 4.0 propionic acid 3.0 water solvate |
|---|---|
| Chemical name | 3beta-[O-beta-D-glucopyranuronosyl- beta-D-glucopyranuronosyloxy]-ll-oxo- (18betaH)-olean-12-en-30beta-oic monoammonium salt water/propionic acid solvate |
| Formula | C54 H95 N O27 |
| Calculated formula | C54 H95 N O27 |
| SMILES | [NH4+].O([C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(=O)[O-])O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@]1(CC[C@@]1([C@H]2C[C@@](CC1)(C)C(=O)O)C)C)C)C)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O.O.O.O.OC(=O)CC.OC(=O)CC.OC(=O)CC.OC(=O)CC |
| Title of publication | Toward Better Understanding of Isomorphism of Glycyrrhizic Acid and Its Mono- and Dibasic Salts |
| Authors of publication | Tykarska, Ewa; Gdaniec, Maria |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 3 |
| Pages of publication | 1301 |
| a | 10.6684 ± 0.0002 Å |
| b | 11.1245 ± 0.0001 Å |
| c | 51.3881 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6098.77 ± 0.15 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0552 |
| Residual factor for significantly intense reflections | 0.0548 |
| Weighted residual factors for significantly intense reflections | 0.1577 |
| Weighted residual factors for all reflections included in the refinement | 0.1583 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179611 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/75. |
4507548.cif |
| 85558 | 2013-05-07 | cif/ Adding structures of 4507548, 4507549, 4507550, 4507551, 4507552, 4507553 via cif-deposit CGI script. |
4507548.cif |
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Users of the data should acknowledge the original authors of the
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