Information card for entry 2226221

Structure parameters

• Chemical name: (<i>E</i>)-3-(3-Chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
• Formula: C16 H13 Cl O2
• Calculated formula: C16 H13 Cl O2
• SMILES: Clc1cc(/C=C/C(=O)c2ccc(OC)cc2)ccc1
• Title of publication: (<i>E</i>)-3-(3-Chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
• Authors of publication: Ahmad, Naveed; Siddiqui, Hamid Latif; Zia-ur-Rehman, Muhammad; Parvez, Masood
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1346 - o1347
• a: 10.3415 ± 0.0006 Å
• b: 3.8938 ± 0.0001 Å
• c: 16.9152 ± 0.001 Å
• α: 90°
• β: 107.582 ± 0.002°
• γ: 90°
• Cell volume: 649.32 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.026
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes