Information card for entry 2243248

Structure parameters

• Chemical name: (<i>E</i>)-5-(4-Methylphenyl)-1-(pyridin-2-yl)pent-2-en-4-yn-1-one
• Formula: C17 H13 N O
• Calculated formula: C17 H13 N O
• SMILES: O=C(/C=C/C#Cc1ccc(cc1)C)c1ncccc1
• Title of publication: Crystal structures of (<i>E</i>)-5-(4-methylphenyl)-1-(pyridin-2-yl)pent-2-en-4-yn-1-one and [3,4-bis(phenylethynyl)cyclobutane-1,2-diyl]bis(pyridin-2-ylmethanone)
• Authors of publication: Ushakov, Ivan E.; Odin, Ivan S.; Gloukhov, Pavel A.; Golovanov, Alexander A.; Dorovatovskii, Pavel V.; Vologzhanina, Anna V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 2
• Pages of publication: 192 - 196
• a: 14.859 ± 0.003 Å
• b: 17.747 ± 0.004 Å
• c: 9.995 ± 0.002 Å
• α: 90°
• β: 101.06 ± 0.03°
• γ: 90°
• Cell volume: 2586.8 ± 1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0776
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.80248 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes