Information card for entry 2242753

Structure parameters

• Chemical name: 1-Benzyl-3-(prop-2-yn-1-yl)-2,3-dihydro-1<i>H</i>-1,3-benzodiazol-2-one
• Formula: C17 H14 N2 O
• Calculated formula: C17 H14 N2 O
• SMILES: O=C1N(c2c(N1CC#C)cccc2)Cc1ccccc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of 1-benzyl-3-(prop-2-yn-1-yl)-2,3-dihydro-1<i>H</i>-1,3-benzodiazol-2-one
• Authors of publication: Saber, Asmaa; Sebbar, Nada Kheira; Hökelek, Tuncer; El hafi, Mohamed; Mague, Joel T.; Essassi, El Mokhtar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 12
• Pages of publication: 1842 - 1846
• a: 8.3567 ± 0.0002 Å
• b: 9.204 ± 0.0002 Å
• c: 17.7868 ± 0.0004 Å
• α: 90°
• β: 94.559 ± 0.001°
• γ: 90°
• Cell volume: 1363.74 ± 0.05 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0426
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes