Information card for entry 7218396

Structure parameters

• Formula: C22 H22 Cl N O2
• Calculated formula: C22 H22 Cl N O2
• SMILES: c1(ccc(cc1)C(NCc1ccccc1)=C1C(=O)CC(CC1=O)(C)C)Cl
• Title of publication: Three-component reaction between substituted β-nitrostyrenes, β-dicarbonyl compounds and amines: diversity-oriented synthesis of novel β-enaminones
• Authors of publication: Ye, Weijian; Li, Yan; Zhou, Lanxiang; Liu, Juanjuan; Wang, Cunde
• Journal of publication: Green Chem.
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 1
• Pages of publication: 188
• a: 7.5759 ± 0.0006 Å
• b: 11.0478 ± 0.001 Å
• c: 23.488 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1965.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0956
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1418
• Weighted residual factors for all reflections included in the refinement: 0.1606
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No