Information card for entry 2218083

Structure parameters

• Common name: 1-(2,4-Dichlorophenyl)-3-(4-methylphenyl)prop-2-en-1-one
• Chemical name: 1-(2,4-Dichlorophenyl)-3-(4-methylphenyl)prop-2-en-1-one
• Formula: C16 H12 Cl2 O
• Calculated formula: C16 H12 Cl2 O
• SMILES: Clc1cc(Cl)ccc1C(=O)/C=C/c1ccc(cc1)C
• Title of publication: 1-(2,4-Dichlorophenyl)-3-(4-methylphenyl)prop-2-en-1-one
• Authors of publication: Fun, Hoong-Kun; Jebas, Samuel Robinson; Patil, P. S.; Dharmaprakash, S. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o936
• a: 12.5485 ± 0.00001 Å
• b: 7.4775 ± 0.00001 Å
• c: 28.7764 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2700.13 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0751
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes