Information card for entry 2210883

Structure parameters

• Chemical name: (E)-3-(2-Chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
• Formula: C16 H13 Cl O2
• Calculated formula: C16 H13 Cl O2
• SMILES: Clc1c(/C=C/C(=O)c2ccc(OC)cc2)cccc1
• Title of publication: (<i>E</i>)-3-(2-Chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
• Authors of publication: Qiu, Xiao-Yang; Ma, Ji-Long
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5041 - o5042
• a: 7.4122 ± 0.0012 Å
• b: 11.2752 ± 0.0018 Å
• c: 32.189 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2690.2 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0804
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes