Information card for entry 2213022

Structure parameters

• Chemical name: 3-(2,4-Dichlorophenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
• Formula: C17 H14 Cl2 O3
• Calculated formula: C17 H14 Cl2 O3
• SMILES: Clc1c(/C=C/C(=O)c2ccc(OC)c(OC)c2)ccc(Cl)c1
• Title of publication: 3-(2,4-Dichlorophenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
• Authors of publication: Shea-Lin Ng; P. S. Patil; Ibrahim Abdul Razak; Hoong-Kun Fun; S. M. Dharmaprakash
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1897 - o1898
• a: 10.8846 ± 0.0003 Å
• b: 10.3394 ± 0.0003 Å
• c: 15.2387 ± 0.0005 Å
• α: 90°
• β: 115.997 ± 0.002°
• γ: 90°
• Cell volume: 1541.44 ± 0.08 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes