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Information card for entry 4512143
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| Coordinates | 4512143.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | monoammonium glicyrrhizinate 3.0 DMF 6.53 water solvate |
|---|---|
| Chemical name | 3beta-[O-beta-D-glucopyranuronosyl- beta-D-glucopyranuronosyloxy]-ll-oxo- (18betaH)-olean-12-en-30beta-oic monoammonium salt water/DMF solvate |
| Formula | C51 H99.06 N4 O25.53 |
| Calculated formula | C51 H98 N4 O25.52 |
| Title of publication | Effect of Neighbors on the Conformational Preferences of Glycosidic Linkages in Glycyrrhizic Acid and Its Mono- and Dideprotonated Forms: X-ray, NMR, and Computational Studies |
| Authors of publication | Tykarska, Ewa; Dutkiewicz, Zbigniew; Baranowski, Daniel; Gdaniec, Zofia; Gdaniec, Maria |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 11 |
| Pages of publication | 5871 |
| a | 10.225 ± 0.0003 Å |
| b | 11.4024 ± 0.0003 Å |
| c | 53.2811 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6212 ± 0.3 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 | 0.0967 |
| Residual factor for significantly intense reflections | 0.0951 |
| Weighted residual factors for significantly intense reflections | 0.2624 |
| Weighted residual factors for all reflections included in the refinement | 0.2639 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179668 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/21. |
4512143.cif |
| 126842 | 2014-11-11 | cif/ Updating files of 4512143 Original log message: Adding full bibliography for 4512143.cif. |
4512143.cif |
| 125365 | 2014-10-15 | cif/ Adding structures of 4512143 via cif-deposit CGI script. |
4512143.cif |
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