Information card for entry 2242735

Structure parameters

• Chemical name: 1-{[2-Oxo-3-(prop-1-en-2-yl)-2,3-dihydro-1<i>H</i>-1,3-benzodiazol-1-yl)methyl}-3-(prop-1-en-2-yl)-2,3-dihydro-1<i>H</i>-1,3-benzodiazol-2-one
• Formula: C21 H20 N4 O2
• Calculated formula: C21 H20 N4 O2
• SMILES: O=c1n(c2c(n1C(=C)C)cccc2)Cn1c2ccccc2n(c1=O)C(=C)C
• Title of publication: Crystal structure and Hirshfeld surface analysis of 1-{[2-oxo-3-(prop-1-en-2-yl)-2,3-dihydro-1<i>H</i>-1,3-benzodiazol-1-yl]methyl}-3-(prop-1-en-2-yl)-2,3-dihydro-1<i>H</i>-1,3-benzodiazol-2-one
• Authors of publication: Saber, Asmaa; Sebbar, Nada Kheira; Hökelek, Tuncer; Hni, Brahim; 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: 1746 - 1750
• a: 11.5244 ± 0.0005 Å
• b: 8.6312 ± 0.0004 Å
• c: 17.9845 ± 0.0008 Å
• α: 90°
• β: 94.134 ± 0.001°
• γ: 90°
• Cell volume: 1784.25 ± 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: 0.0444
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes