Information card for entry 2214306

Structure parameters

• Chemical name: 1-(4-bromophenyl)-3-(2-chloro-6-fluorophenyl)prop-2-en-1-one
• Formula: C15 H9 Br Cl F O
• Calculated formula: C15 H9 Br Cl F O
• SMILES: Brc1ccc(cc1)C(=O)/C=C/c1c(Cl)cccc1F
• Title of publication: 1-(4-Bromophenyl)-3-(2-chloro-6-fluorophenyl)prop-2-en-1-one
• Authors of publication: P. S. Patil; Mohd Mustaqim Rosli; Hoong-Kun Fun; Ibrahim Abdul Razak; S. M. Dharmaprakash
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3238 - o3238
• a: 27.8814 ± 0.0004 Å
• b: 3.93 ± 0.0001 Å
• c: 11.9065 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1304.64 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0487
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes