Information card for entry 2011974

Structure parameters

• Chemical name: N-(2-amino-1,6-dihydro-5-nitroso-6-oxopyrimidin-4-yl)-L- isoleucine‒water (4/1)
• Formula: C20 H31 N10 O8.5
• Calculated formula: C20 H31 N10 O8.5
• SMILES: O.[nH]1c(N)nc(N[C@H](C(=O)O)[C@H](CC)C)c(N=O)c1=O
• Title of publication: <i>N</i>-(2-Amino-1,6-dihydro-5-nitroso-6-oxopyrimidin-4-yl)-<small>L</small>-isoleucine‒water (4/1): interplay of molecular and supramolecular structures
• Authors of publication: Low, John N.; Cannon, Debbie; Quesada, Antonio; Marchal, Antonio; Melguizo, Manuel; Nogueras, Manuel; Sánchez, Adolfo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: 604 - 607
• a: 21.4179 ± 0.0006 Å
• b: 11.1466 ± 0.0002 Å
• c: 14.9649 ± 0.0003 Å
• α: 90°
• β: 133.428 ± 0.0006°
• γ: 90°
• Cell volume: 2594.61 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes