Information card for entry 2013362

Structure parameters

• Formula: C10 H13 N5 O6
• Calculated formula: C10 H13 N5 O6
• SMILES: N1(C)C(N[C@H](C(=O)O)CCC(=O)O)=NC(N)=C(N=O)C1=O
• Title of publication: <i>N</i>-(6-Amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)-(<i>S</i>)-glutamic acid: a three-dimensional framework structure built from O—H···O, N—H···O and O—H···N hydrogen bonds
• Authors of publication: Arranz Mascarós, Paloma; Gutiérrez Valero, M. Dolores; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: o210 - o212
• a: 19.4182 ± 0.001 Å
• b: 6.942 ± 0.001 Å
• c: 9.0534 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1220.4 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.1357
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1527
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes