Information card for entry 4123048

Structure parameters

• Formula: C22 H26 O
• Calculated formula: C22 H26 O
• SMILES: O=C(CCc1ccccc1)C1(CCC(CC1)c1ccccc1)C
• Title of publication: Ni-Catalyzed Reductive Coupling of Alkyl Acids with Unactivated Tertiary Alkyl and Glycosyl Halides.
• Authors of publication: Zhao, Chenglong; Jia, Xiao; Wang, Xuan; Gong, Hegui
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141204123340001
• a: 10.7302 ± 0.001 Å
• b: 10.1147 ± 0.0009 Å
• c: 16.0345 ± 0.0015 Å
• α: 90°
• β: 90.386 ± 0.002°
• γ: 90°
• Cell volume: 1740.2 ± 0.3 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 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: 0.0831
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No