Information card for entry 2013051

Structure parameters

• Chemical name: 2-Amino-4,6-dimethoxy-5-nitrosopyrimidine‒water (4/3)
• Formula: C24 H38 N16 O15
• Calculated formula: C24 H38 N16 O15
• SMILES: n1c(N)nc(OC)c(N=O)c1OC.O
• Title of publication: 2-Amino-4,6-dimethoxy-5-nitrosopyrimidine‒water (4/3): seven independent molecular components are linked into a three-dimensional framework by six three-centre and eight two-centre hydrogen bonds
• Authors of publication: Glidewell, Christopher; Low, John N.; Marchal, Antonio; Melguizo, Manuel; Quesada, Antonio
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 11
• Pages of publication: o655 - o657
• a: 6.9588 ± 0.0004 Å
• b: 7.1984 ± 0.0004 Å
• c: 17.4239 ± 0.0011 Å
• α: 101.181 ± 0.002°
• β: 98.559 ± 0.002°
• γ: 95.36 ± 0.004°
• Cell volume: 839.95 ± 0.09 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0996
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes