Information card for entry 1513315

Structure parameters

• Formula: C22 H28 N4 O2
• Calculated formula: C22 H28 N4 O2
• SMILES: N1(C(=O)Nc2ccccc2)CCCC1.N(c1ccccc1)C(=O)N1CCCC1
• Title of publication: Acetoacetanilides as masked isocyanates: facile and efficient synthesis of unsymmetrically substituted ureas
• Authors of publication: Wei, Ying; Liu, Jing; Lin, Shaoxia; Ding, Hongqian; Liang, Fushun; Zhao, Baozhong
• Journal of publication: Organic Letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 19
• Pages of publication: 4220 - 4223
• a: 8.925 ± 0.005 Å
• b: 13.408 ± 0.007 Å
• c: 17.122 ± 0.009 Å
• α: 90°
• β: 91.162 ± 0.007°
• γ: 90°
• Cell volume: 2048.5 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.274
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.1798
• Weighted residual factors for all reflections included in the refinement: 0.2817
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1503124
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No