Information card for entry 2213180

Structure parameters

• Chemical name: Propyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• Formula: C12 H14 O4
• Calculated formula: C12 H14 O4
• SMILES: Oc1ccc(cc1O)/C=C/C(=O)OCCC
• Title of publication: Propyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• Authors of publication: Chun-Nian Xia; Wei-Xiao Hu; Wei Zhou
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2482 - o2482
• a: 18.883 ± 0.003 Å
• b: 10.9652 ± 0.0016 Å
• c: 12.4783 ± 0.0018 Å
• α: 90°
• β: 116.948 ± 0.002°
• γ: 90°
• Cell volume: 2303.2 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes