Information card for entry 2242906

Structure parameters

• Chemical name: (<i>E</i>)-1-(Benzo[<i>d</i>][1,3]dioxol-5-yl)-3-([2,2'-bithiophen]-5-yl)prop-2-en-1-one
• Formula: C18 H12 O3 S2
• Calculated formula: C18 H12 O3 S2
• SMILES: s1c(/C=C/C(=O)c2cc3OCOc3cc2)ccc1c1sccc1
• Title of publication: (<i>E</i>)-1-(Benzo[<i>d</i>][1,3]dioxol-5-yl)-3-([2,2'-bithiophen]-5-yl)prop-2-en-1-one: crystal structure, UV‒Vis analysis and theoretical studies of a new π-conjugated chalcone
• Authors of publication: Anizaim, Ainizatul Husna; Zaini, Muhamad Fikri; Laruna, Muhammad Adlan; Razak, Ibrahim Abdul; Arshad, Suhana
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 5
• Pages of publication: 632 - 637
• a: 6.03 ± 0.001 Å
• b: 24.875 ± 0.005 Å
• c: 11.239 ± 0.002 Å
• α: 90°
• β: 114.249 ± 0.002°
• γ: 90°
• Cell volume: 1537.1 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0911
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.142
• Weighted residual factors for all reflections included in the refinement: 0.1635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes