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Information card for entry 7221959
Preview
| Coordinates | 7221959.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Icariin |
|---|---|
| Formula | C34.5 H43 O15.5 |
| Calculated formula | C34.5 H43 O15.5 |
| SMILES | O[C@H]1[C@@H](O[C@@H](Oc2c(=O)c3c(O)cc(O[C@@H]4O[C@@H]([C@H]([C@H](O)[C@H]4O)O)CO)c(c3oc2c2ccc(OC)cc2)CC=C(C)C)[C@H](O)[C@@H]1O)C.C(=O)(C)C |
| Title of publication | Versatile solid modifications of icariin: structure, properties and form transformation |
| Authors of publication | Jia, Lina; Zhang, Qi; Wang, Jian-Rong; Mei, Xuefeng |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 39 |
| Pages of publication | 7500 |
| a | 9.8352 ± 0.0006 Å |
| b | 22.9018 ± 0.0013 Å |
| c | 31.1702 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7020.9 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1096 |
| Residual factor for significantly intense reflections | 0.0596 |
| Weighted residual factors for significantly intense reflections | 0.1369 |
| Weighted residual factors for all reflections included in the refinement | 0.1596 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7221959.cif |
| 183084 | 2016-05-23 | cif/7 Fixing some Z values and formulae |
7221959.cif |
| 171029 | 2015-12-09 | cif/ Updating files of 7221958, 7221959, 7221960, 7221961, 7221962, 7221963, 7221964, 7221965, 7221966 Original log message: Adding full bibliography for 7221958--7221966.cif. |
7221959.cif |
| 153863 | 2015-09-01 | cif/ Adding structures of 7221958, 7221959, 7221960, 7221961, 7221962, 7221963, 7221964, 7221965, 7221966 via cif-deposit CGI script. |
7221959.cif |
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