Information card for entry 2021848

Structure parameters

• Chemical name: 4-(2-Methoxyphenyl)-1,1-diphenylbut-1-en-3-yne
• Formula: C23 H18 O
• Calculated formula: C23 H18 O
• SMILES: O(c1c(C#CC=C(c2ccccc2)c2ccccc2)cccc1)C
• 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: 10.6325 ± 0.0002 Å
• b: 14.7734 ± 0.0002 Å
• c: 21.7751 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3420.39 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.052
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes