Information card for entry 2227195

Structure parameters

• Chemical name: (<i>E</i>)-1-[4-(Prop-2-yn-1-yloxy)phenyl]-3-(3,4,5-trimethoxyphenyl)prop- 2-en-1-one
• Formula: C21 H20 O5
• Calculated formula: C21 H20 O5
• SMILES: C#CCOc1ccc(cc1)C(=O)/C=C/c1cc(c(c(c1)OC)OC)OC
• Title of publication: (<i>E</i>)-1-[4-(Prop-2-yn-1-yloxy)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• Authors of publication: Ranjith, S.; Thirunarayanan, A.; Raja, S.; Rajakumar, P.; SubbiahPandi, A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2261 - o2262
• a: 11.6344 ± 0.0008 Å
• b: 11.597 ± 0.0007 Å
• c: 14.4169 ± 0.0012 Å
• α: 90°
• β: 107.763 ± 0.005°
• γ: 90°
• Cell volume: 1852.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0596
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes