Information card for entry 2018483

Structure parameters

• Chemical name: ethyl <i>N</i>-[4-(adamantan-1-ylamino)-2-amino-5-nitrosopyrimidin-6-yl]-3- aminopropionate
• Formula: C19 H28 N6 O3
• Calculated formula: C19 H28 N6 O3
• SMILES: CCOC(=O)CCNc1nc(N)nc(c1N=O)NC12CC3CC(C2)CC(C1)C3
• 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: 11.625 ± 0.0012 Å
• b: 13.2225 ± 0.0011 Å
• c: 13.0172 ± 0.0013 Å
• α: 90°
• β: 101.92 ± 0.008°
• γ: 90°
• Cell volume: 1957.7 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1074
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes