Information card for entry 1546587

Structure parameters

• Chemical name: 6-Chloro-1,4-diethylquinoxaline-2,3(1<i>H</i>,4<i>H</i>)-dione
• Formula: C12 H13 Cl N2 O2
• Calculated formula: C12 H13 Cl N2 O2
• SMILES: Clc1cc2N(C(=O)C(=O)N(c2cc1)CC)CC
• Title of publication: 6-Chloro-1,4-diethylquinoxaline-2,3(1<i>H</i>,4<i>H</i>)-dione
• Authors of publication: El Janati, Ali; Kandri Rodi, Youssef; Jasinski, Jerry P.; Kaur, Manpreet; Ouzidan, Younes; Essassi, El Mokhtar
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 7
• Pages of publication: x171052
• a: 14.6454 ± 0.0008 Å
• b: 12.0415 ± 0.0005 Å
• c: 15.1149 ± 0.0009 Å
• α: 90°
• β: 115.621 ± 0.007°
• γ: 90°
• Cell volume: 2403.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes