Information card for entry 2215332

Structure parameters

• Chemical name: (2E)-1-(2,4-Dichlorophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
• Formula: C18 H16 Cl2 O4
• Calculated formula: C18 H16 Cl2 O4
• SMILES: Clc1c(ccc(Cl)c1)C(=O)/C=C/c1c(OC)c(OC)c(OC)cc1
• Title of publication: (2<i>E</i>)-1-(2,4-Dichlorophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
• Authors of publication: Butcher, Ray J.; Jasinski, Jerry P.; Mayekar, Anil N.; Narayana, B.; Yathirajan, H. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4059 - o4060
• a: 16.5354 ± 0.0007 Å
• b: 4.6157 ± 0.0002 Å
• c: 23.1486 ± 0.0011 Å
• α: 90°
• β: 102.489 ± 0.005°
• γ: 90°
• Cell volume: 1724.95 ± 0.14 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.127
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 0.883
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes