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Information card for entry 2106006
Preview
| Coordinates | 2106006.cif |
|---|---|
| Structure factors | 2106006.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxypropanoyloxy)- 2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b- dodecahydro-1H-picene-2-carboxylic acid : monosodium (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxylatopropanoyloxy)- 2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b- dodecahydro-1H-picene-2-carboxylic acid water/butan-2-one solvate |
|---|---|
| Formula | C76 H119 Na O18 |
| Calculated formula | C76 H119 Na O18 |
| SMILES | [Na+].O=C([C@@]1(C[C@H]2C3=CC(=O)[C@H]4[C@@](CC[C@H]5C([C@H](CC[C@]45C)OC(=O)CCC(=O)[O-])(C)C)([C@@]3(CC[C@]2(CC1)C)C)C)C)O.C1C[C@@H](C([C@@H]2CC[C@@]3([C@@H]([C@@]12C)C(=O)C=C1[C@]3(CC[C@@]2([C@H]1C[C@@](CC2)(C)C(=O)O)C)C)C)(C)C)OC(=O)CCC(=O)O.O.O.C(=O)(C)CC.CC(=O)CC |
| Title of publication | Solid-state supramolecular architecture of carbenoxolone ‒ comparative studies with glycyrrhetinic and glycyrrhizic acids |
| Authors of publication | Tykarska, Ewa; Gdaniec, Maria |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| a | 7.3497 ± 0.0001 Å |
| b | 11.8061 ± 0.0001 Å |
| c | 42.4208 ± 0.0004 Å |
| α | 90° |
| β | 92.476 ± 0.001° |
| γ | 90° |
| Cell volume | 3677.47 ± 0.07 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0555 |
| Residual factor for significantly intense reflections | 0.0551 |
| Weighted residual factors for significantly intense reflections | 0.1526 |
| Weighted residual factors for all reflections included in the refinement | 0.1531 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181879 (current) | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/60. |
2106006.cif 2106006.hkl |
| 180918 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/60. |
2106006.cif 2106006.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2106006.cif 2106006.hkl |
| 130017 | 2015-01-22 | cif/ hkl/ Adding structures of 2106003, 2106004, 2106005, 2106006 via cif-deposit CGI script. |
2106006.cif 2106006.hkl |
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