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Information card for entry 1501794
Preview
| Coordinates | 1501794.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H24 N4 O10 |
|---|---|
| Calculated formula | C24 H24 N4 O10 |
| SMILES | O1C(=C(O)C(=O)c2c(O)cc(O)cc12)c1cc(O)c(O)cc1.O=C1N(C(=O)N(c2ncn(c12)C)C)C.OC |
| Title of publication | Cocrystals of quercetin with improved solubility and oral bioavailability. |
| Authors of publication | Smith, Adam J.; Kavuru, Padmini; Wojtas, Lukasz; Zaworotko, Michael J.; Shytle, R. Douglas |
| Journal of publication | Molecular pharmaceutics |
| Year of publication | 2011 |
| Journal volume | 8 |
| Journal issue | 5 |
| Pages of publication | 1867 - 1876 |
| a | 10.3089 ± 0.0003 Å |
| b | 14.8531 ± 0.0004 Å |
| c | 15.1994 ± 0.0005 Å |
| α | 90° |
| β | 100.612 ± 0.002° |
| γ | 90° |
| Cell volume | 2287.51 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.062 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.109 |
| Weighted residual factors for all reflections included in the refinement | 0.1225 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1501794.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1501794.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501794.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501794.cif |
| 35148 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501794 via cif-deposit CGI script. |
1501794.cif |
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