Information card for entry 1502884

Structure parameters

• Formula: C16 H17 N O2
• Calculated formula: C16 H17 N O2
• SMILES: O=C(CC[C@@]1(C(=O)CCC1)C#N)c1cccc(c1)C
• Title of publication: Catalytic asymmetric conjugate addition of alpha-cyanoketones for the construction of a quaternary stereogenic center.
• Authors of publication: Kawato, Yuji; Takahashi, Noriko; Kumagai, Naoya; Shibasaki, Masakatsu
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 7
• Pages of publication: 1484 - 1487
• a: 7.13575 ± 0.00015 Å
• b: 11.5318 ± 0.0003 Å
• c: 16.6052 ± 0.0004 Å
• α: 90°
• β: 95.8187 ± 0.0014°
• γ: 90°
• Cell volume: 1359.37 ± 0.06 ų
• Cell temperature: 103.1 K
• Ambient diffraction temperature: 103.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No