Information card for entry 1512237

Structure parameters

• Formula: C20 H19 Br N2 O
• Calculated formula: C20 H19 Br N2 O
• SMILES: Brc1cccc([C@H]2[C@@H](C(=O)N(C[C@@H]2C)Cc2ccccc2)C#N)c1
• Title of publication: One-pot synthesis of optically enriched 2-piperidinones from aliphatic aldehydes and cyanoacrylamides.
• Authors of publication: He, Ying; Kang, Tai-Ran; Liu, Quan-Zhong; Chen, Lian-Mei; Tu, Yi-Lian; Liu, Ya-Jun; Chen, Tang-Bin; Wang, Zhi-Qiang; Liu, Jie; Xie, Yong-Mei; Yang, Jin-Liang; He, Long
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 16
• Pages of publication: 4054 - 4057
• a: 9.6209 ± 0.0009 Å
• b: 7.1606 ± 0.0005 Å
• c: 13.1936 ± 0.0006 Å
• α: 90°
• β: 94.002 ± 0.006°
• γ: 90°
• Cell volume: 906.71 ± 0.11 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No