Information card for entry 4123691

Structure parameters

• Formula: C15 H18 O2
• Calculated formula: C15 H18 O2
• SMILES: C(=O)(/C(=C1\CCCC1CC)c1ccccc1)O
• 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: 14.6838 ± 0.0019 Å
• b: 5.5897 ± 0.0007 Å
• c: 16.502 ± 0.002 Å
• α: 90°
• β: 106.256 ± 0.003°
• γ: 90°
• Cell volume: 1300.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0551
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No