Information card for entry 2230332

Structure parameters

• Chemical name: 1-Benzyl-3,5-bis(4-methylbenzylidene)-4-oxopiperidin-1-ium chloride acetic acid monosolvate
• Formula: C30 H32 Cl N O3
• Calculated formula: C30 H32 Cl N O3
• SMILES: [Cl-].[NH+]1(CC(=C\c2ccc(cc2)C)/C(=O)/C(=C/c2ccc(cc2)C)C1)Cc1ccccc1.O=C(O)C
• Title of publication: 1-Benzyl-3,5-bis(4-methylbenzylidene)-4-oxopiperidin-1-ium chloride acetic acid monosolvate
• Authors of publication: Sun, Ju-feng; Xing, Juan; Han, Jing-tian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1350
• a: 7.1488 ± 0.0005 Å
• b: 11.2799 ± 0.0007 Å
• c: 17.6271 ± 0.0011 Å
• α: 103.181 ± 0.006°
• β: 98.087 ± 0.006°
• γ: 92.407 ± 0.006°
• Cell volume: 1366.15 ± 0.16 ų
• Cell temperature: 288.15 K
• Ambient diffraction temperature: 288.15 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: 0.0773
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes