Information card for entry 2210196

Structure parameters

• Chemical name: Octyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• Formula: C17 H24 O4
• Calculated formula: C17 H24 O4
• SMILES: Oc1cc(ccc1O)/C=C/C(=O)OCCCCCCCC
• Title of publication: Octyl 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: o3900 - o3901
• a: 5.454 ± 0.002 Å
• b: 12.152 ± 0.005 Å
• c: 12.584 ± 0.005 Å
• α: 87.763 ± 0.006°
• β: 80.56 ± 0.006°
• γ: 81.395 ± 0.005°
• Cell volume: 813.4 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1128
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1577
• Weighted residual factors for all reflections included in the refinement: 0.1812
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes