Information card for entry 2213131

Structure parameters

• Chemical name: 1-(4-Chlorophenyl)-3-(4-ethoxyphenyl)prop-2-en-1-one
• Formula: C17 H15 Cl O2
• Calculated formula: C17 H15 Cl O2
• SMILES: Clc1ccc(cc1)C(=O)/C=C/c1ccc(OCC)cc1
• Title of publication: 1-(4-Chlorophenyl)-3-(4-ethoxyphenyl)prop-2-en-1-one
• Authors of publication: P. S. Patil; Hoong-Kun Fun; Suchada Chantrapromma; S. M. Dharmaprakash
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2497 - o2498
• a: 3.9479 ± 0.0001 Å
• b: 10.1234 ± 0.0003 Å
• c: 17.2553 ± 0.0006 Å
• α: 90°
• β: 91.823 ± 0.002°
• γ: 90°
• Cell volume: 689.28 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0496
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes