Information card for entry 4104905

Structure parameters

• Formula: C12 H14 O2
• Calculated formula: C12 H14 O2
• SMILES: O[C@@]1(CC(=O)CCC1)c1ccccc1
• Title of publication: Catalytic Asymmetric Synthesis of Chiral Tertiary Organoboronic Esters through Conjugate Boration of β-Substituted Cyclic Enones
• Authors of publication: I-Hon Chen; Liang Yin; Wataru Itano; Motomu Kanai; Masakatsu Shibasaki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 11664 - 11665
• a: 5.58542 ± 0.0001 Å
• b: 9.57633 ± 0.00017 Å
• c: 18.7881 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1004.93 ± 0.03 ų
• Cell temperature: 103.1 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 significantly intense reflections: 0.0327
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No