Information card for entry 2021849

Structure parameters

• Chemical name: 4-(4-Nitrophenyl)-1,1-diphenylbut-1-en-3-yne
• Formula: C22 H15 N O2
• Calculated formula: C22 H15 N O2
• SMILES: O=N(=O)c1ccc(C#CC=C(c2ccccc2)c2ccccc2)cc1
• 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: 9.6548 ± 0.0005 Å
• b: 22.2107 ± 0.001 Å
• c: 7.9248 ± 0.0004 Å
• α: 90°
• β: 105.749 ± 0.001°
• γ: 90°
• Cell volume: 1635.6 ± 0.14 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: 0.0672
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes