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Information card for entry 2237514
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| Coordinates | 2237514.cif |
|---|---|
| Structure factors | 2237514.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | Stevioside |
|---|---|
| Chemical name | Stevioside methanol tetrasolvate |
| Formula | C42 H76 O22 |
| Calculated formula | C42 H76 O22 |
| SMILES | O=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@@]1(CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CO)(C1)C(=C)C3)C)C.OC.OC.OC.OC |
| Title of publication | Stevioside methanol tetrasolvate |
| Authors of publication | Wu, Yunshan; Rodenburg, Douglas L.; Ibrahim, Mohamed A.; McChesney, James D.; Avery, Mitchell A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 3 |
| Pages of publication | o410 - o411 |
| a | 15.0413 ± 0.0002 Å |
| b | 7.7866 ± 0.0001 Å |
| c | 19.6443 ± 0.0003 Å |
| α | 90° |
| β | 96.231 ± 0.001° |
| γ | 90° |
| Cell volume | 2287.16 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0304 |
| Residual factor for significantly intense reflections | 0.0297 |
| Weighted residual factors for significantly intense reflections | 0.0754 |
| Weighted residual factors for all reflections included in the refinement | 0.0759 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2237514.cif 2237514.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2237514.cif 2237514.hkl |
| 181297 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/75. |
2237514.cif 2237514.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237514.cif 2237514.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237514.cif 2237514.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237514.cif 2237514.hkl |
| 78806 | 2013-04-02 | cif/ Adding structures of 2237514 via cif-deposit CGI script. |
2237514.cif |
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Users of the data should acknowledge the original authors of the
structural data.