Information card for entry 2209621

Structure parameters

• Chemical name: 3-(2,4-Dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
• Formula: C16 H12 Cl2 O
• Calculated formula: C16 H12 Cl2 O
• SMILES: Clc1c(/C=C/C(=O)c2ccc(cc2)C)ccc(Cl)c1
• Title of publication: 3-(2,4-Dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
• Authors of publication: P. S. Patil; Jeannie Bee-Jan Teh; Hoong-Kun Fun; Ibrahim Abdul Razak; S. M. Dharmaprakash
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o3096 - o3098
• a: 28.3884 ± 0.0005 Å
• b: 3.9343 ± 0.0001 Å
• c: 12.0092 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1341.29 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes