Information card for entry 2007927

Structure parameters

• Chemical name: 2-(1-phenyl-1,3-butadien-2-yl)benzoic acid
• Formula: C17 H14 O2
• Calculated formula: C17 H14 O2
• SMILES: O=C(O)c1c(C(=C\c2ccccc2)/C=C)cccc1
• Title of publication: An Unexpected Product of an Indium-Mediated Carbon‒Carbon Coupling: 2-(1-Phenyl-1,3-butadien-2-yl)benzoic Acid
• Authors of publication: Mague, Joel T.; Hua, Xiao-Gang; Li, Chao-Jun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 12
• Pages of publication: 1934 - 1936
• a: 8.7367 ± 0.0005 Å
• b: 10.2118 ± 0.0005 Å
• c: 8.3386 ± 0.0008 Å
• α: 111.508 ± 0.006°
• β: 95.216 ± 0.006°
• γ: 87.374 ± 0.004°
• Cell volume: 689.22 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.073
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections: 1.03
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No