Information card for entry 2221267

Structure parameters

• Chemical name: (<i>E</i>)-1-(4-Chlorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
• Formula: C17 H16 Cl N O
• Calculated formula: C17 H16 Cl N O
• SMILES: Clc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)cc1
• Title of publication: (<i>E</i>)-1-(4-Chlorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
• Authors of publication: Lei, Xinyou; Bai, Xiaohua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o739
• a: 16.792 ± 0.002 Å
• b: 14.5602 ± 0.0016 Å
• c: 6.116 ± 0.0008 Å
• α: 90°
• β: 98.333 ± 0.002°
• γ: 90°
• Cell volume: 1479.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1493
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1699
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes