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Information card for entry 4500508
Preview
| Coordinates | 4500508.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 213357 (3694-54-01) |
|---|---|
| Formula | C21 H24 O7 |
| Calculated formula | C21 H24 O7 |
| SMILES | C(=O)(O)CCCC(=O)O.c1(O)ccc(cc1)/C=C/c1cc(OC)cc(OC)c1 |
| Title of publication | Improving the Poor Aqueous Solubility of Nutraceutical Compound Pterostilbene through Cocrystal Formation |
| Authors of publication | Bethune, Sarah J.; Schultheiss, Nate; Henck, Jan-Olav |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 7 |
| Pages of publication | 2817 |
| a | 7.2644 ± 0.0003 Å |
| b | 32.8801 ± 0.0016 Å |
| c | 7.9819 ± 0.0004 Å |
| α | 90° |
| β | 96 ± 0.002° |
| γ | 90° |
| Cell volume | 1896.07 ± 0.15 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.066 |
| Residual factor for significantly intense reflections | 0.0472 |
| Weighted residual factors for significantly intense reflections | 0.1224 |
| Weighted residual factors for all reflections included in the refinement | 0.1396 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4500508.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4500508.cif |
| 179536 | 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 4/50/05. |
4500508.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500508.cif |
| 34523 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500508 via cif-deposit CGI script. |
4500508.cif |
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Users of the data should acknowledge the original authors of the
structural data.