Information card for entry 1549351

Structure parameters

• Chemical name: Ethyl 2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetate
• Formula: C12 H14 N2 O3
• Calculated formula: C12 H14 N2 O3
• SMILES: O=C1Nc2c(NC1CC(=O)OCC)cccc2
• Title of publication: Ethyl 2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetate
• Authors of publication: Abad, Nadeem; Sebhaoui, Jihad; El Bakri, Youness; Ramli, Youssef; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 4
• Pages of publication: x180596
• a: 4.8082 ± 0.0018 Å
• b: 8.26 ± 0.003 Å
• c: 14.413 ± 0.006 Å
• α: 84.072 ± 0.007°
• β: 81.473 ± 0.005°
• γ: 85.14 ± 0.005°
• Cell volume: 561.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1185
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1842
• Weighted residual factors for all reflections included in the refinement: 0.2126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes