Information card for entry 4121086

Structure parameters

• Formula: C25 H26 O2
• Calculated formula: C25 H26 O2
• SMILES: O(c1ccc([C@@H](CCCCC(=O)c2ccccc2)c2ccccc2)cc1)C
• Title of publication: Nickel/Bis(oxazoline)-Catalyzed Asymmetric Negishi Arylations of Racemic Secondary Benzylic Electrophiles to Generate Enantioenriched 1,1-Diarylalkanes
• Authors of publication: Hien-Quang Do; E. R. R. Chandrashekar; Gregory C. Fu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 16288 - 16291
• a: 5.4258 ± 0.0001 Å
• b: 8.1817 ± 0.0001 Å
• c: 43.389 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1926.14 ± 0.14 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No