Information card for entry 2229847

Structure parameters

• Chemical name: 3,5-Bis(4-chlorobenzylidene)-1-methylpiperidin-4-one
• Formula: C20 H17 Cl2 N O
• Calculated formula: C20 H17 Cl2 N O
• SMILES: Clc1ccc(/C=C/2CN(C)C/C(=C\c3ccc(Cl)cc3)C2=O)cc1
• Title of publication: 3,5-Bis(4-chlorobenzylidene)-1-methylpiperidin-4-one
• Authors of publication: Nesterov, Volodymyr V.; Sarkisov, Sergey S.; Shulaev, Vladimir; Nesterov, Vladimir N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o760 - o761
• a: 5.4568 ± 0.0011 Å
• b: 13.916 ± 0.003 Å
• c: 22.289 ± 0.004 Å
• α: 90°
• β: 90.847 ± 0.003°
• γ: 90°
• Cell volume: 1692.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes