Information card for entry 2210544

Structure parameters

• Chemical name: 1-(4-Chlorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
• Formula: C18 H17 Cl O4
• Calculated formula: C18 H17 Cl O4
• SMILES: Clc1ccc(cc1)C(=O)/C=C/c1cc(OC)c(OC)cc1OC
• Title of publication: 1-(4-Chlorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
• Authors of publication: P. S. Patil; Shea-Lin Ng; Ibrahim Abdul Razak; Hoong-Kun Fun; S. M. Dharmaprakash
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4448 - o4449
• a: 7.0295 ± 0.0004 Å
• b: 10.5127 ± 0.0006 Å
• c: 22.2438 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1643.8 ± 0.16 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1556
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes