Information card for entry 2242107

Structure parameters

• Chemical name: (<i>E</i>)-5-[1-Hydroxy-3-(3,4,5-trimethoxyphenyl)allylidene]-1,3-dimethylpyrimidine-2,4,6-trione
• Formula: C18 H20 N2 O7
• Calculated formula: C18 H20 N2 O7
• SMILES: c1(cc(c(c(c1)OC)OC)OC)/C=C/C(=C1C(=O)N(C(=O)N(C1=O)C)C)O
• Title of publication: (<i>E</i>)-5-[1-Hydroxy-3-(3,4,5-trimethoxyphenyl)allylidene]-1,3-dimethylpyrimidine-2,4,6-trione: crystal structure and Hirshfeld surface analysis
• Authors of publication: Soto-Monsalve, Mónica; Romero, Elkin L.; Zuluaga, Fabio; Chaur, Manuel N.; D'Vries, Richard F.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 8
• Pages of publication: 1197 - 1201
• a: 7.9989 ± 0.0003 Å
• b: 8.0659 ± 0.0003 Å
• c: 14.6533 ± 0.0005 Å
• α: 104.52 ± 0.001°
• β: 98.422 ± 0.001°
• γ: 98.909 ± 0.001°
• Cell volume: 887.04 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes