Information card for entry 2236975

Structure parameters

• Chemical name: (2<i>E</i>)-3-[4-(Benzyloxy)phenyl]-1-(2,6-dichloro-3-fluorophenyl)prop-2-en-1-one
• Formula: C22 H15 Cl2 F O2
• Calculated formula: C22 H15 Cl2 F O2
• SMILES: Clc1c(C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)c(Cl)ccc1F
• Title of publication: (2<i>E</i>)-3-[4-(Benzyloxy)phenyl]-1-(2,6-dichloro-3-fluorophenyl)prop-2-en-1-one
• Authors of publication: Praveen, Aletti S.; Yathirajan, Hemmige S.; Gerber, Thomas; van Brecht, Benjamin; Betz, Richard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3386
• a: 9.1977 ± 0.0002 Å
• b: 21.6887 ± 0.0004 Å
• c: 11.6072 ± 0.0002 Å
• α: 90°
• β: 124.629 ± 0.001°
• γ: 90°
• Cell volume: 1905.29 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes