Information card for entry 7153937

Structure parameters

• Formula: C18 H18 Br N O2
• Calculated formula: C18 H18 Br N O2
• SMILES: c1(ccc(cc1)C(C(=O)N(C)C)CC(=O)c1ccccc1)Br
• Title of publication: Multicomponent reaction of chalcones, malononitrile and DMF leading to γ-ketoamides.
• Authors of publication: Wei, Enxiang; Liu, Bing; Lin, Shaoxia; Liang, Fushun
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 33
• Pages of publication: 6389 - 6392
• a: 17.4725 ± 0.001 Å
• b: 8.0638 ± 0.0004 Å
• c: 24.9462 ± 0.0014 Å
• α: 90°
• β: 109.224 ± 0.001°
• γ: 90°
• Cell volume: 3318.8 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0642
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No