Information card for entry 2102148

Structure parameters

• Chemical name: N-(6-Amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl) Threonine
• Formula: C9 H13 N5 O5
• Calculated formula: C9 H13 N5 O5
• SMILES: N1C(=C(N=O)C(=O)N(C=1N[C@H](C(=O)O)[C@@H](C)O)C)N
• 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: 8.3686 ± 0.0003 Å
• b: 6.7077 ± 0.0003 Å
• c: 11.123 ± 0.0004 Å
• α: 90°
• β: 111.265 ± 0.002°
• γ: 90°
• Cell volume: 581.87 ± 0.04 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No