Information card for entry 2241306

Structure parameters

• Chemical name: 3,5-Bis[(<i>E</i>)-2-chlorobenzylidene]-1-methylpiperidin-4-one
• Formula: C20 H17 Cl2 N O
• Calculated formula: C20 H17 Cl2 N O
• SMILES: Clc1ccccc1/C=C1/C(=O)/C(=C/c2c(Cl)cccc2)CN(C1)C
• Title of publication: Crystal structures of 3,5-bis[(<i>E</i>)-3-hydroxybenzylidene]-1-methylpiperidin-4-one and 3,5-bis[(<i>E</i>)-2-chlorobenzylidene]-1-methylpiperidin-4-one
• Authors of publication: Eryanti, Yum; Zamri, Adel; Herlina, Tati; Supratman, Unang; Rosli, Mohd Mustaqim; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: 1488 - 1492
• a: 7.54 ± 0.003 Å
• b: 10.623 ± 0.004 Å
• c: 21.119 ± 0.007 Å
• α: 90°
• β: 98.671 ± 0.005°
• γ: 90°
• Cell volume: 1672.2 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0901
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.1863
• Weighted residual factors for all reflections included in the refinement: 0.1918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes