Information card for entry 2102147

Structure parameters

• Chemical name: N-(6-Amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl) Serine Monohydrate
• Formula: C8 H13 N5 O6
• Calculated formula: C8 H13 N5 O6
• SMILES: N1C(=C(N=O)C(=O)N(C=1N[C@@H](CO)C(=O)O)C)N.O
• Title of publication: <i>N</i>-(6-Amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl) derivatives of glycine, valine, serine, threonine and methionine: interplay of molecular, molecular‒electronic and supramolecular structures
• Authors of publication: Low, John N.; Ferguson, George; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 5
• Pages of publication: 882 - 892
• a: 6.5574 ± 0.0007 Å
• b: 7.686 ± 0.002 Å
• c: 22.222 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1120 ± 0.3 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No