Information card for entry 2210450

Structure parameters

• Chemical name: Tert-butyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• Formula: C13 H16 O4
• Calculated formula: C13 H16 O4
• SMILES: Oc1cc(ccc1O)/C=C/C(=O)OC(C)(C)C
• Title of publication: <i>tert</i>-Butyl 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: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o4118 - o4119
• a: 9.334 ± 0.003 Å
• b: 11 ± 0.003 Å
• c: 12.701 ± 0.004 Å
• α: 90°
• β: 98.005 ± 0.004°
• γ: 90°
• Cell volume: 1291.4 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.097
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.189
• Weighted residual factors for all reflections included in the refinement: 0.226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes