Information card for entry 2019044

Structure parameters

• Chemical name: (<i>E</i>)-Ethyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• Formula: C11 H12 O4
• Calculated formula: C11 H12 O4
• SMILES: CCOC(=O)/C=C/c1ccc(c(c1)O)O
• Title of publication: (<i>E</i>)-Ethyl 3-(3,4-dihydroxyphenyl)prop-2-enoate: a natural polymorph extracted from <i>Aristotelia chilensis</i> (Maqui)
• Authors of publication: Paz, Cristian; Moreno, Yanko; Becerra, José; Silva, Mario; Burgos, Viviana; Freire, Eleonora; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: 765 - 769
• a: 7.7326 ± 0.0009 Å
• b: 10.9427 ± 0.001 Å
• c: 12.6997 ± 0.0013 Å
• α: 90°
• β: 101.948 ± 0.011°
• γ: 90°
• Cell volume: 1051.31 ± 0.19 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0688
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes