Information card for entry 2014483

Structure parameters

• Chemical name: 3,5-bis(4-methoxybenzylidene)-1-methyl-4-piperidone
• Formula: C22 H23 N O3
• Calculated formula: C22 H23 N O3
• SMILES: O=C1C(=C/c2ccc(OC)cc2)/CN(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: 11.315 ± 0.002 Å
• b: 7.891 ± 0.0016 Å
• c: 20.356 ± 0.004 Å
• α: 90°
• β: 92.87 ± 0.03°
• γ: 90°
• Cell volume: 1815.2 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.1864
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1276
• 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