Information card for entry 2241656

Structure parameters

• Chemical name: (<i>E</i>)-3- (2-Chloro-6-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one
• Formula: C16 H11 Cl F2 O2
• Calculated formula: C16 H11 Cl F2 O2
• SMILES: Clc1cccc(F)c1/C=C/C(=O)c1cc(F)c(OC)cc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-3-(2-chloro-6-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one
• Authors of publication: Hassan, Nur Hafiq Hanif; Abdullah, Amzar Ahlami; Arshad, Suhana; Khalib, Nuridayanti Che; Razak, Ibrahim Abdul
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 5
• Pages of publication: 716 - 719
• a: 9.0832 ± 0.0013 Å
• b: 11.1072 ± 0.0013 Å
• c: 13.9564 ± 0.0017 Å
• α: 90°
• β: 102.027 ± 0.003°
• γ: 90°
• Cell volume: 1377.1 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes