Information card for entry 2021129

Structure parameters

• Chemical name: <i>N</i>^4^-{2-[(Ethoxymethylidene)amino]phenyl}-6-methoxy-5-nitrosopyrimidine-2,4-diamine dimethyl sulfoxide monosolvate
• Formula: C16 H22 N6 O4 S
• Calculated formula: C16 H22 N6 O4 S
• SMILES: n1c(nc(c(c1Nc1c(cccc1)/N=C/OCC)N=O)OC)N.S(=O)(C)C
• Title of publication: A concise synthesis of a highly substituted 6-(1<i>H</i>-benzimidazol-1-yl)-5-nitrosopyrimidin-2-amine: synthetic sequence and the molecular and supramolecular structures of one product and two intermediates
• Authors of publication: Cobo, Justo; Vicentes, Daniel E.; Rodríguez, Ricaurte; Marchal, Antonio; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 6
• a: 10.8498 ± 0.0011 Å
• b: 17.2238 ± 0.0015 Å
• c: 11.3806 ± 0.0011 Å
• α: 90°
• β: 115.351 ± 0.003°
• γ: 90°
• Cell volume: 1921.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.052
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes