Information card for entry 7100921

Structure parameters

• Formula: C16 H14 N2 O S
• Calculated formula: C16 H14 N2 O S
• SMILES: S1c2ccccc2/C(=C(\C#N)C#N)[C@@H](C1)[C@H](C)CC=O
• Title of publication: Organocatalytic and Direct Asymmetric Vinylogous Michael Addition of α,α-Dicyanoolefins to α,β-Unsaturated Aldehydes
• Authors of publication: Xie, Jian-Wu; Yue, Lei; Xue, Dong; Ma, Xiao-Li; Chen, Ying-Chun; Wu, Yong; Zhu, Jin; Deng, Jin-Gen
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Pages of publication: 1563 - 1565
• a: 7.534 ± 0.001 Å
• b: 7.61 ± 0.001 Å
• c: 12.685 ± 0.001 Å
• α: 90°
• β: 97.25 ± 0.01°
• γ: 90°
• Cell volume: 721.52 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No