Information card for entry 4123690

Structure parameters

• Formula: C17 H14 O2
• Calculated formula: C17 H14 O2
• SMILES: OC(=O)C(=C\1CCc2ccccc12)\c1ccccc1
• Title of publication: Ni-Catalyzed Divergent Cyclization/Carboxylation of Unactivated Primary and Secondary Alkyl Halides with CO2.
• Authors of publication: Wang, Xueqiang; Liu, Yu; Martin, Ruben
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 20
• Pages of publication: 6476 - 6479
• a: 5.6858 ± 0.0012 Å
• b: 7.8358 ± 0.0017 Å
• c: 14.314 ± 0.003 Å
• α: 91.607 ± 0.005°
• β: 95.157 ± 0.004°
• γ: 90.745 ± 0.005°
• Cell volume: 634.8 ± 0.2 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: 0.0716
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No