Information card for entry 2208568

Structure parameters

• Chemical name: (E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
• Formula: C16 H13 Cl O2
• Calculated formula: C16 H13 Cl O2
• SMILES: Clc1ccc(cc1)C(=O)/C=C/c1ccc(OC)cc1
• Title of publication: (<i>E</i>)-1-(4-Chlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
• Authors of publication: Qiu, Xiao-Yang; Yang, Sen-Lin; Liu, Wei-Sheng; Zhu, Hai-liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1627 - o1628
• a: 12.81 ± 0.003 Å
• b: 25.693 ± 0.005 Å
• c: 3.992 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1313.9 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.1117
• Residual factor for significantly intense reflections: 0.0992
• Weighted residual factors for significantly intense reflections: 0.1825
• Weighted residual factors for all reflections included in the refinement: 0.1876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.337
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes