Information card for entry 2243209

Structure parameters

• Chemical name: 1-Methyl-3-(prop-2-yn-1-yl)-2,3-dihydro-1<i>H</i>-1,3-benzodiazol-2-one
• Formula: C11 H10 N2 O
• Calculated formula: C11 H10 N2 O
• SMILES: O=C1N(c2c(N1CC#C)cccc2)C
• Title of publication: Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of 1-methyl-3-(prop-2-yn-1-yl)-2,3-dihydro-1<i>H</i>-1,3-benzodiazol-2-one
• Authors of publication: Saber, Asmaa; Srhir, Mohamed; Hökelek, Tuncer; Mague, Joel T.; Hamou Ahabchane, Noureddine; Sebbar, Nada Kheira; Essassi, El Mokhtar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 12
• Pages of publication: 1940 - 1946
• a: 7.1507 ± 0.0003 Å
• b: 8.8177 ± 0.0004 Å
• c: 15.4602 ± 0.0007 Å
• α: 90°
• β: 97.914 ± 0.002°
• γ: 90°
• Cell volume: 965.52 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0355
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes