Information card for entry 4129712

Structure parameters

• Formula: C14 H12 O4
• Calculated formula: C14 H12 O4
• SMILES: O=c1c2c(occ1)cccc2/C=C/C(=O)OCC
• Title of publication: Complete Switch of Selectivity in the C-H Alkenylation and Hydroarylation Catalyzed by Iridium: The Role of Directing Groups.
• Authors of publication: Kim, Jiyu; Park, Sung-Woo; Baik, Mu-Hyun; Chang, Sukbok
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 42
• Pages of publication: 13448 - 13451
• a: 6.7673 ± 0.001 Å
• b: 13.803 ± 0.002 Å
• c: 12.1929 ± 0.0018 Å
• α: 90°
• β: 97.214 ± 0.002°
• γ: 90°
• Cell volume: 1129.9 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No