Information card for entry 2243160

Structure parameters

• Chemical name: 3-[(4-Nitrobenzylidene)amino]-2(<i>R,S</i>)-(4-nitrophenyl)-5(<i>S</i>)-(propan-2-yl)imidazolidin-4-one
• Formula: C19 H19 N5 O5
• Calculated formula: C19 H19 N5 O5
• SMILES: O=C1N(/N=C/c2ccc(cc2)N(=O)=O)[C@H](N[C@H]1C(C)C)c1ccc(cc1)N(=O)=O
• Title of publication: Crystal structure, Hirshfeld surface analysis and PIXEL calculations of a 1:1 epimeric mixture of 3-[(4-nitrobenzylidene)amino]-2(<i>R,S</i>)-(4-nitrophenyl)-5(<i>S</i>)-(propan-2-yl)imidazolidin-4-one
• Authors of publication: Gomes, Ligia R.; Low, John Nicolson; Wardell, James L.; de Souza, Marcus V. N.; da Costa, Cristiane F.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 11
• Pages of publication: 1774 - 1782
• a: 6.9346 ± 0.0001 Å
• b: 8.438 ± 0.0002 Å
• c: 16.6963 ± 0.0005 Å
• α: 79.826 ± 0.002°
• β: 89.848 ± 0.002°
• γ: 80.488 ± 0.002°
• Cell volume: 948.03 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes