Information card for entry 4124414

Structure parameters

• Formula: C15.5 H13 O2.17
• Calculated formula: C15.5 H13 O2.16667
• Title of publication: Ni-Catalyzed Regioselective Hydrocarboxylation of Alkynes with CO2 by Using Simple Alcohols as Proton Sources.
• Authors of publication: Wang, Xueqiang; Nakajima, Masaki; Martin, Ruben
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 28
• Pages of publication: 8924 - 8927
• a: 5.8667 ± 0.0011 Å
• b: 38.923 ± 0.006 Å
• c: 38.924 ± 0.006 Å
• α: 119.655 ± 0.01°
• β: 92.878 ± 0.009°
• γ: 92.933 ± 0.009°
• Cell volume: 7685 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1739
• Residual factor for significantly intense reflections: 0.0797
• Weighted residual factors for significantly intense reflections: 0.167
• Weighted residual factors for all reflections included in the refinement: 0.2075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No