Information card for entry 2229431

Structure parameters

• Common name: piperidin-4-one
• Chemical name: 1-Benzyl-3,5-bis[(<i>E</i>)-3-thienylmethylidene]piperidin-4-one
• Formula: C22 H19 N O S2
• Calculated formula: C22 H19 N O S2
• SMILES: O=C1/C(=C/c2cscc2)CN(C/C1=C\c1cscc1)Cc1ccccc1
• Title of publication: 1-Benzyl-3,5-bis[(<i>E</i>)-3-thienylmethylidene]piperidin-4-one
• Authors of publication: Gayathri, P.; Thiruvalluvar, A.; Rajeswari, K.; Pandiarajan, K.; Butcher, R. J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o571
• a: 6.1809 ± 0.0003 Å
• b: 12.7391 ± 0.0009 Å
• c: 12.9251 ± 0.0007 Å
• α: 112.657 ± 0.006°
• β: 95.845 ± 0.005°
• γ: 98.512 ± 0.005°
• Cell volume: 914.65 ± 0.11 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.047
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes