Information card for entry 2018482

Structure parameters

• Chemical name: 2-Amino-6-methoxy-4-(4-methylanilino)-5-nitrosopyrimidine
• Formula: C12 H13 N5 O2
• Calculated formula: C12 H13 N5 O2
• SMILES: n1c(nc(c(c1OC)N=O)Nc1ccc(cc1)C)N
• Title of publication: 2-Amino-6-methoxy-4-(4-methylanilino)-5-nitrosopyrimidine and ethyl <i>N</i>-[4-(adamantan-1-ylamino)-2-amino-5-nitrosopyrimidin-6-yl]-3-aminopropionate: polarized electronic structures and hydrogen-bonded supramolecular assembly in one and two dimensions
• Authors of publication: Yépes, Andrés F.; Palma, Alirio; Marchal, Antonio; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o199 - o203
• a: 6.975 ± 0.002 Å
• b: 7.4704 ± 0.001 Å
• c: 12.161 ± 0.004 Å
• α: 102.9 ± 0.02°
• β: 92.64 ± 0.03°
• γ: 101.144 ± 0.019°
• Cell volume: 603.4 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0935
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1825
• Weighted residual factors for all reflections included in the refinement: 0.203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes