Information card for entry 7151680

Structure parameters

• Formula: C19 H16 Cl N O4
• Calculated formula: C19 H16 Cl N O4
• SMILES: c1(ccccc1[C@@H]([C@H](C(=O)C)CN1C(=O)c2ccccc2C1=O)O)Cl.c1(ccccc1[C@H]([C@@H](C(=O)C)CN1C(=O)c2ccccc2C1=O)O)Cl
• Title of publication: Organocatalytic tandem three-component reaction of aldehyde, alkyl vinyl ketone, and amide: one-pot syntheses of highly functional alkenes.
• Authors of publication: Wang, De-Wei; Syu, Siang-en; Hung, Yi-Ting; Chen, Pei-yi; Lee, Chia-Jui; Chen, Ko-Wei; Chen, Yu-Jhang; Lin, Wenwei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 2
• Pages of publication: 363 - 366
• a: 7.8329 ± 0.0003 Å
• b: 16.6085 ± 0.0006 Å
• c: 13.2043 ± 0.0005 Å
• α: 90°
• β: 101.014 ± 0.002°
• γ: 90°
• Cell volume: 1686.14 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No