Information card for entry 2240720

Structure parameters

• Chemical name: 4-(4-Methylphenyl)-2-(prop-2-yn-1-yl)phthalazin-1(2<i>H</i>)-one
• Formula: C18 H14 N2 O
• Calculated formula: C18 H14 N2 O
• SMILES: O=c1n(nc(c2c1cccc2)c1ccc(cc1)C)CC#C
• Title of publication: 4-(4-Methylphenyl)-2-(prop-2-yn-1-yl)phthalazin-1(2<i>H</i>)-one
• Authors of publication: Usha, M. K.; Madan Kumar, S.; Shyma, P. C.; Kalluraya, B.; Lokanath, N. K.; Revannasiddaiah, D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: o138
• a: 11.9917 ± 0.0019 Å
• b: 9.7116 ± 0.0016 Å
• c: 12.602 ± 0.002 Å
• α: 90°
• β: 101.285 ± 0.007°
• γ: 90°
• Cell volume: 1439.2 ± 0.4 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• 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: 0.0477
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes