Information card for entry 4116377

Structure parameters

• Formula: C16 H22 O2
• Calculated formula: C16 H22 O2
• SMILES: O[C@H](C(Cc1ccccc1)(C)C)[C@@H]1CCCC1=O
• Title of publication: Direct Catalytic Asymmetric Aldol Reaction
• Authors of publication: Naoki Yoshikawa; Yoichi M. A. Yamada; Jagattaran Das; Hiroaki Sasai; Masakatsu Shibasaki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 4168 - 4178
• a: 7.564 ± 0.002 Å
• b: 30.261 ± 0.009 Å
• c: 6.268 ± 0.003 Å
• α: 90 ± 0°
• β: 90 ± 0°
• γ: 90 ± 0°
• Cell volume: 1434.7 ± 0.9 ų
• Cell temperature: 298 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: 0.066
• Weighted residual factors for significantly intense reflections: 0.067
• Goodness-of-fit parameter for significantly intense reflections: 5.227
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No