Information card for entry 2230317

Structure parameters

• Chemical name: 1-Benzyl-3,5-bis(4-chlorobenzylidene)piperidin-4-one
• Formula: C26 H21 Cl2 N O
• Calculated formula: C26 H21 Cl2 N O
• SMILES: Clc1ccc(cc1)/C=C1\CN(Cc2ccccc2)C/C(=C\c2ccc(cc2)Cl)C1=O
• Title of publication: 1-Benzyl-3,5-bis(4-chlorobenzylidene)piperidin-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: 6
• Pages of publication: o1505 - o1506
• a: 12.504 ± 0.002 Å
• b: 13.414 ± 0.004 Å
• c: 14.763 ± 0.002 Å
• α: 102.736 ± 0.003°
• β: 111.676 ± 0.002°
• γ: 104.066 ± 0.003°
• Cell volume: 2095.7 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes