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Information card for entry 1506803
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Coordinates | 1506803.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Common name | resveratrol |
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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.