Information card for entry 2201282

Structure parameters

• Chemical name: N-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)glycylglycinate
• Formula: C9 H12 N6 O5
• Calculated formula: C9 H12 N6 O5
• SMILES: N1C(=C(N=O)C(=O)N(C=1NCC(=O)NCC(=O)O)C)N
• Title of publication: The supramolecular structure of <i>N</i>-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)glycylglycinate contains a unique O—H···N(nitroso) hydrogen bond
• Authors of publication: Low, John Nicolson; Quesada, Antonio; Glidewell, Christopher; Fontecha, M. Angeles; Arranz, Paloma; Godino, M. Luz; López, Rafael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o942 - o945
• a: 7.4727 ± 0.0006 Å
• b: 8.2356 ± 0.0004 Å
• c: 9.6678 ± 0.0008 Å
• α: 81.208 ± 0.005°
• β: 88.722 ± 0.003°
• γ: 76.169 ± 0.004°
• Cell volume: 570.87 ± 0.07 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0622
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes