Information card for entry 2236124

Structure parameters

• Chemical name: (<i>E</i>)-1-(5-Iodothiophen-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• Formula: C16 H15 I O4 S
• Calculated formula: C16 H15 I O4 S
• SMILES: Ic1sc(cc1)C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
• Title of publication: (<i>E</i>)-1-(5-Iodothiophen-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• Authors of publication: Viswanathan, Vijayan; Srinivasan, Thothadri; Thirunarayanan, Ayyavu; Rajakumar, Perumal; Velmurugan, Devadasan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o2921
• a: 17.2328 ± 0.0012 Å
• b: 8.1885 ± 0.0006 Å
• c: 23.7049 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3345 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections included in the refinement: 0.0622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes