Information card for entry 2204954

Structure parameters

• Chemical name: 3-Bromo-1,4-diphenyl-1,2,7,9-tetraazaspiro[5.4]dec-2-ene-6,8,10-trione acetone solvate
• Formula: C20 H19 Br N4 O4
• Calculated formula: C20 H19 Br N4 O4
• SMILES: BrC1=NN(C2(C(=O)NC(=O)NC2=O)C1c1ccccc1)c1ccccc1.OCC
• Title of publication: 3-Bromo-1,4-diphenyl-1,2,7,9-tetraazaspiro[5.4]dec-2-ene-6,8,10-trione acetone solvate
• Authors of publication: Bruno, Giuseppe; Rotondo, Archimede; Nicoló, Francesco; Foti, Francesco; Grassi, Giovanni; Risitano, Francesco
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o142 - o144
• a: 12.027 ± 0.004 Å
• b: 13.38 ± 0.005 Å
• c: 13.416 ± 0.003 Å
• α: 71.32 ± 0.03°
• β: 86.159 ± 0.013°
• γ: 87.84 ± 0.03°
• Cell volume: 2040.3 ± 1.2 ų
• Cell temperature: 571 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes