Information card for entry 1518619

Structure parameters

• Formula: C24 H20 N2 O
• Calculated formula: C24 H20 N2 O
• SMILES: O=C([C@H](CC(Cc1c2ccccc2ccc1)(C#N)C#N)C)c1ccccc1
• Title of publication: Chiral Primary Amine Catalyzed Asymmetric Michael Addition of Malononitrile to α-Substituted Vinyl Ketone.
• Authors of publication: Fu, Niankai; Zhang, Long; Luo, Sanzhong
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 2
• Pages of publication: 382 - 385
• a: 10.5861 ± 0.0003 Å
• b: 10.618 ± 0.0003 Å
• c: 17.0439 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1915.79 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• 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: 0.0295
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No