Information card for entry 2243698

Structure parameters

• Chemical name: 1-Ethyl-3-phenyl-1,2-dihydroquinoxalin-2-one
• Formula: C16 H14 N2 O
• Calculated formula: C16 H14 N2 O
• SMILES: O=c1n(c2c(nc1c1ccccc1)cccc2)CC
• Title of publication: Crystal structure, Hirshfeld surface analysis and DFT study of 1-ethyl-3-phenyl-1,2-dihydroquinoxalin-2-one
• Authors of publication: Al Ati, Gamal; Chkirate, Karim; Mashrai, Ashraf; Mague, Joel T.; Ramli, Youssef; Achour, Redouane; Essassi, El Mokhtar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 1
• Pages of publication: 18 - 22
• a: 9.2572 ± 0.0009 Å
• b: 9.0531 ± 0.0009 Å
• c: 15.0557 ± 0.0014 Å
• α: 90°
• β: 99.329 ± 0.001°
• γ: 90°
• Cell volume: 1245.1 ± 0.2 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: 0.0468
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes