Information card for entry 2015936

Structure parameters

• Chemical name: 3,5-bis[(E)-4-chlorobenzylidene]-1-[(R)-1-phenylethyl]piperidin-4-one
• Formula: C27 H23 Cl2 N O
• Calculated formula: C27 H23 Cl2 N O
• SMILES: C1/C(=C\c2ccc(cc2)Cl)C(=O)C(=C\c2ccc(cc2)Cl)\CN1[C@H](C)c1ccccc1
• Title of publication: (<i>R</i>)-3,5-Bis[(<i>E</i>)-benzylidene]-1-(1-phenylethyl)piperidin-4-one, 3,5-bis[(<i>E</i>)-4-chlorobenzylidene]-1-[(<i>R</i>)-1-phenylethyl]piperidin-4-one and 3,5-bis[(<i>E</i>)-2-chlorobenzylidene]-1-[(<i>R</i>)-1-phenylethyl]piperidin-4-one
• Authors of publication: J. Suresh; R. Suresh Kumar; S. Perumal; S. Natarajan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o315 - o318
• a: 6.6409 ± 0.0003 Å
• b: 12.9466 ± 0.0001 Å
• c: 13.1274 ± 0.0008 Å
• α: 90°
• β: 94.2 ± 0.016°
• γ: 90°
• Cell volume: 1125.62 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes