Information card for entry 2240373

Structure parameters

• Chemical name: 3-[2-(4-Methylphenyl)ethynyl]-2<i>H</i>-chromen-2-one
• Formula: C18 H12 O2
• Calculated formula: C18 H12 O2
• SMILES: o1c(=O)c(cc2ccccc12)C#Cc1ccc(cc1)C
• Title of publication: Crystal structure of 3-[2-(4-methylphenyl)ethynyl]-2<i>H</i>-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
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 2
• Pages of publication: o90 - o91
• a: 8.4695 ± 0.0002 Å
• b: 10.6759 ± 0.0002 Å
• c: 14.5208 ± 0.0002 Å
• α: 90°
• β: 98.093 ± 0.002°
• γ: 90°
• Cell volume: 1299.89 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0415
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes