Information card for entry 2019850

Structure parameters

• Common name: 3-[2-(thiophen-3-yl)ethynyl]-2H-chromen-2-one
• Chemical name: 3-[2-(Thiophen-3-yl)ethynyl]-2<i>H</i>-chromen-2-one
• Formula: C15 H8 O2 S
• Calculated formula: C15 H8 O2 S
• SMILES: s1ccc(c1)C#Cc1c(=O)oc2c(c1)cccc2
• Title of publication: Crystal structure of 3-[2-(thiophen-3-yl)ethynyl]-2H-chromen-2-one
• Authors of publication: Caracelli, Ignez; Maganhi, Stella H.; Stefani, Hélio A.; Gueogjian, Karina; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 3
• Pages of publication: o154
• a: 10.7726 ± 0.0006 Å
• b: 9.7572 ± 0.0003 Å
• c: 12.2084 ± 0.0005 Å
• α: 90°
• β: 115.547 ± 0.006°
• γ: 90°
• Cell volume: 1157.77 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0548
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1499
• Weighted residual factors for all reflections included in the refinement: 0.1557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes