Information card for entry 1506803

Structure parameters

• 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 ų
• 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