Information card for entry 2204426

Structure parameters

• Chemical name: 2-(4-Bromobenzyl)-1,3-diphenylpropane-1,3-dione
• Formula: C22 H17 Br O2
• Calculated formula: C22 H17 Br O2
• SMILES: c1c(C(=O)C(C(=O)c2ccccc2)Cc2ccc(Br)cc2)cccc1
• Title of publication: 2-(4-Bromobenzyl)-1,3-diphenylpropane-1,3-dione
• Authors of publication: Karban, James W.; Aparicio, Michael K.; Palacios, Rene R.; Richardson, Kyle A.; Klausmeyer, Kevin K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o2043 - o2044
• a: 8.7227 ± 0.0013 Å
• b: 5.8099 ± 0.0009 Å
• c: 18.074 ± 0.003 Å
• α: 90°
• β: 103.203 ± 0.006°
• γ: 90°
• Cell volume: 891.7 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes