Information card for entry 1545505

Structure parameters

• Chemical name: 1-(3-Phenyl-1<i>H</i>-pyrazol-5-yl)-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• Formula: C17 H12 N4 O2
• Calculated formula: C17 H12 N4 O2
• SMILES: O=C1Nc2ccccc2N(C1=O)c1n[nH]c(c1)c1ccccc1
• Title of publication: 1-(3-Phenyl-1<i>H</i>-pyrazol-5-yl)-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• Authors of publication: Ghomsi Nathan, Joseph Tene; Hamou Ahabchane, Noureddine; Sebbar, Nada Kheira; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 2
• Pages of publication: x170073
• a: 12.632 ± 0.0006 Å
• b: 9.3954 ± 0.0004 Å
• c: 12.3733 ± 0.0006 Å
• α: 90°
• β: 102.708 ± 0.001°
• γ: 90°
• Cell volume: 1432.52 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.071
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1392
• Weighted residual factors for all reflections included in the refinement: 0.1529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes