Information card for entry 2015074

Structure parameters

• Chemical name: N-(6-Amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)leucine
• Formula: C11 H17 N5 O4
• Calculated formula: C11 H17 N5 O4
• SMILES: O=C1N(C(=NC(N)=C1N=O)N[C@H](C(=O)O)CC(C)C)C
• Title of publication: <i>N</i>-(6-Amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)leucine: a three-dimensional hydrogen-bonded framework structure
• Authors of publication: Arranz Mascarós, Paloma; Godino Salido, M. Luz; Gutiérrez Valero, M. Dolores; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o548 - o550
• a: 9.4395 ± 0.0002 Å
• b: 13.1565 ± 0.0003 Å
• c: 10.9581 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1360.9 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0453
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes