Information card for entry 7052517

Structure parameters

• Common name: (1,2-dihydro-N-tolyl-4,6-dimethylpyrimidin-2-ones) HNO3 salt
• Formula: C13 H15 N3 O4
• Calculated formula: C8.5 H12.5 N1.5 O2
• Title of publication: Crystal engineering of neutral N-arylpyrimidinones and their HCl and HNO3 adducts with a C–H⋯O supramolecular synthon. Implications for non-linear optics
• Authors of publication: Sumod George; Ashwini Nangia; Meiyappan Muthuraman; Muriel Bagieu-Beucher; René Masse; Jean-François Nicoud
• Journal of publication: New Journal of Chemistry
• Year of publication: 2001
• Journal volume: 25
• Journal issue: 12
• Pages of publication: 1520 - 1527
• a: 26.559 ± 0.003 Å
• b: 6.373 ± 0.001 Å
• c: 8.079 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1367.5 ± 0.3 ų
• Cell temperature: 569.4 K
• Ambient diffraction temperature: 569.4 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for all reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections: 3.835
• Goodness-of-fit parameter for all reflections included in the refinement: 3.83
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No