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Information card for entry 1506803
Preview
| Coordinates | 1506803.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | resveratrol |
|---|---|
| Chemical name | trans [2,5,4'-trihydroxydiphenyl] ethylene |
| Formula | C14 H12 O3 |
| Calculated formula | C14 H12 O3 |
| SMILES | Oc1ccc(cc1)/C=C/c1cc(O)cc(O)c1 |
| Title of publication | Structural basis for antioxidant activity of trans-resveratrol: ab initio calculations and crystal and molecular structure. |
| Authors of publication | Caruso, Francesco; Tanski, Joseph; Villegas-Estrada, Adriel; Rossi, Miriam |
| Journal of publication | Journal of agricultural and food chemistry |
| Year of publication | 2004 |
| Journal volume | 52 |
| Journal issue | 24 |
| Pages of publication | 7279 - 7285 |
| a | 4.3791 ± 0.0005 Å |
| b | 9.2158 ± 0.0011 Å |
| c | 26.681 ± 0.003 Å |
| α | 90° |
| β | 92.748 ± 0.002° |
| γ | 90° |
| Cell volume | 1075.5 ± 0.2 Å3 |
| Cell temperature | 243 ± 2 K |
| Ambient diffraction temperature | 243 ± 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 | 0.1355 |
| Residual factor for significantly intense reflections | 0.0602 |
| Weighted residual factors for significantly intense reflections | 0.1298 |
| Weighted residual factors for all reflections included in the refinement | 0.1509 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506803.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1506803.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506803.cif |
| 51447 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1506803 via cif-deposit CGI script. |
1506803.cif |
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Users of the data should acknowledge the original authors of the
structural data.