Information card for entry 7151258

Structure parameters

• Common name: 1-(2,6-Dioxo-1,2,3,6-tetrahydro-pyrimidin-4-yl)-4-morpholin-4- yl-pyridinium chloride
• Chemical name: 1-(2,6-Dioxo-1,2,3,6-tetrahydro-pyrimidin-4-yl)-4-morpholin-4-yl- pyridinium chloride
• Formula: C13 H17 Cl N4 O4
• Calculated formula: C13 H17 Cl N4 O4
• SMILES: [Cl-].N1C(=O)C=C(NC1=O)[n+]1ccc(cc1)N1CCOCC1.O
• Title of publication: Syntheses, pi-stacking interactions and base-pairings of uracil pyridinium salts and uracilyl betaines with nucleobases.
• Authors of publication: Schmidt, Andreas; Lindner, Anika; Nieger, Martin; Ruiz-Delgado, Maria del Carmen; Ramirez, Francisco Javier
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 16
• Pages of publication: 3056 - 3066
• a: 6.953 ± 0.0001 Å
• b: 7.9824 ± 0.0002 Å
• c: 26.3031 ± 0.0006 Å
• α: 90°
• β: 92.122 ± 0.001°
• γ: 90°
• Cell volume: 1458.86 ± 0.05 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0355
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No