Information card for entry 1518618

Structure parameters

• Formula: C20 H17 Br N2 O
• Calculated formula: C20 H17 Br N2 O
• SMILES: Brc1ccc(CC(C[C@@H](C(=O)c2ccccc2)C)(C#N)C#N)cc1
• 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: 9.8359 ± 0.0019 Å
• b: 10.161 ± 0.002 Å
• c: 10.307 ± 0.002 Å
• α: 76.557 ± 0.012°
• β: 73.136 ± 0.013°
• γ: 64.754 ± 0.01°
• Cell volume: 884.6 ± 0.3 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No