Information card for entry 2021850

Structure parameters

• Chemical name: 4-(2-Methylphenyl)-1,1-diphenylbut-1-en-3-yne
• Formula: C23 H18
• Calculated formula: C23 H18
• SMILES: C(=CC#Cc1c(cccc1)C)(c1ccccc1)c1ccccc1
• Title of publication: Crystal structures and biological activity of 1,1,4-triphenyl-substituted 1,3-enyne compounds
• Authors of publication: Pineda, Leslie W.; Arias, María Laura; Cabezas, Jorge A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 1
• Pages of publication: 87 - 92
• a: 14.3054 ± 0.0003 Å
• b: 5.8354 ± 0.0001 Å
• c: 19.0365 ± 0.0004 Å
• α: 90°
• β: 90.935 ± 0.001°
• γ: 90°
• Cell volume: 1588.91 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• 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: 0.0715
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes