Information card for entry 2014484

Structure parameters

• Chemical name: 3,5-bis(4-methoxybenzylidene)-1-methyl-4-oxopiperidinium chloride
• Formula: C22 H24 Cl N O3
• Calculated formula: C22 H24 Cl N O3
• SMILES: [Cl-].O=C1/C(=C/c2ccc(OC)cc2)C[NH+](C)CC\1=C/c1ccc(OC)cc1
• Title of publication: 3,5-Bis(4-methoxybenzylidene)-1-methyl-4-piperidone and 3,5-bis(4-methoxybenzylidene)-1-methyl-4-oxopiperidinium chloride: potential biophotonic materials
• Authors of publication: Vladimir N. Nesterov
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o806 - o809
• a: 15.03 ± 0.003 Å
• b: 8.002 ± 0.0016 Å
• c: 16.585 ± 0.003 Å
• α: 90°
• β: 100.81 ± 0.03°
• γ: 90°
• Cell volume: 1959.3 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.1326
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes