Information card for entry 2213939

Structure parameters

• Chemical name: 3-[(2,3-Diphenylquinoxalin-5-ylamino)methylene]pentane-2,4-dione
• Formula: C26 H21 N3 O2
• Calculated formula: C26 H21 N3 O2
• SMILES: c1(c(c2ccccc2)nc2c(cccc2n1)NC=C(C(=O)C)C(=O)C)c1ccccc1
• Title of publication: 3-[(2,3-Diphenylquinoxalin-5-ylamino)methylene]pentane-2,4-dione
• Authors of publication: Kettmann, Viktor; Lokaj, Jan; Milata, Viktor; Saloň, Jozef; Kožíšek, Jozef
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o3005 - o3006
• a: 12.326 ± 0.003 Å
• b: 10.726 ± 0.002 Å
• c: 15.999 ± 0.003 Å
• α: 90°
• β: 98.43 ± 0.03°
• γ: 90°
• Cell volume: 2092.4 ± 0.8 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1047
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1475
• Weighted residual factors for all reflections included in the refinement: 0.1814
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes