Information card for entry 2217202

Structure parameters

• Common name: Chalcone
• Chemical name: (2E)-1-(4-Methylphenyl)-3-(2,3,5-trichlorophenyl)prop-2-en-1-one
• Formula: C16 H11 Cl3 O
• Calculated formula: C16 H11 Cl3 O
• SMILES: Clc1c(cc(Cl)cc1Cl)/C=C/C(=O)c1ccc(cc1)C
• Title of publication: (2<i>E</i>)-1-(4-Methylphenyl)-3-(2,3,5-trichlorophenyl)prop-2-en-1-one
• Authors of publication: A. Thiruvalluvar; M. Subramanyam; R.J. Butcher; Prakash Karegoudar; B. Shivarama Holla
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o60 - o60
• a: 7.6432 ± 0.0004 Å
• b: 10.5118 ± 0.0004 Å
• c: 36.2356 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2911.3 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.1319
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1548
• Weighted residual factors for all reflections included in the refinement: 0.1684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes