Information card for entry 2230479

Structure parameters

• Chemical name: (3<i>E</i>,5<i>E</i>)-1-Acryloyl-3,5-bis(2,4-dichlorobenzylidene)piperidin-4-one hemihydrate
• Formula: C22 H16 Cl4 N O2.5
• Calculated formula: C22 H16 Cl4 N O2.5
• SMILES: C=CC(=O)N1CC(=C\c2ccc(cc2Cl)Cl)/C(=O)/C(=C/c2ccc(cc2Cl)Cl)C1.O
• Title of publication: (3<i>E</i>,5<i>E</i>)-1-Acryloyl-3,5-bis(2,4-dichlorobenzylidene)piperidin-4-one hemihydrate
• Authors of publication: Basiri, Alireza; Murugaiyah, Vikneswaran; Osman, Hasnah; Hemamalini, Madhukar; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1301 - o1302
• a: 27.0296 ± 0.0012 Å
• b: 11.3031 ± 0.0005 Å
• c: 18.958 ± 0.0014 Å
• α: 90°
• β: 133.807 ± 0.002°
• γ: 90°
• Cell volume: 4180 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1078
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes