Information card for entry 2243838

Structure parameters

• Chemical name: 2-(2-Oxo-3-phenyl-1,2,3,8a-tetrahydroquinoxalin-1-yl)ethyl acetate
• Formula: C18 H16 N2 O3
• Calculated formula: C18 H16 N2 O3
• SMILES: O=c1n(c2c(nc1c1ccccc1)cccc2)CCOC(=O)C
• Title of publication: Crystal structure and Hirshfeld surface analysis of 2-(2-oxo-3-phenyl-1,2,3,8a-tetrahydroquinoxalin-1-yl)ethyl acetate
• Authors of publication: Abad, Nadeem; El Ghayati, Lhoussaine; Kalonji Mubengayi, Camille; Essassi, El Mokhtar; Kaya, Savaş; Mague, Joel T.; Ramli, Youssef
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 6
• Pages of publication: 643 - 646
• a: 5.3518 ± 0.0006 Å
• b: 11.6989 ± 0.0014 Å
• c: 13.3527 ± 0.0016 Å
• α: 64.019 ± 0.002°
• β: 80.323 ± 0.002°
• γ: 76.952 ± 0.002°
• Cell volume: 729.83 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1355
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes