Information card for entry 2013464

Structure parameters

• Chemical name: 4-Amino-1-benzyl-2-(methylsulfanyl)pyrimidin-6(1H)-one, polymorph with Z' = 1
• Formula: C12 H13 N3 O S
• Calculated formula: C12 H13 N3 O S
• SMILES: S(c1n(c(=O)cc(n1)N)Cc1ccccc1)C
• Title of publication: Benzylation and nitrosation of 4-amino-2-(methylsulfanyl)pyrimidin-6(1<i>H</i>)-one: two <i>P</i>2~1~/<i>c</i> polymorphs of 4-amino-1-benzyl-2-(methylsulfanyl)pyrimidin-6(1<i>H</i>)-one with <i>Z</i>'=1 and 2, 4-amino-6-benzyloxy-2-(methylsulfanyl)pyrimidine and 4-amino-1-benzyl-2-(methylsulfanyl)-5-nitrosopyrimidin-6(1<i>H</i>)-one all give different hydrogen-bonded supramolecular structures
• Authors of publication: Glidewell, Christopher; Low, John N.; Marchal, Antonio; Quesada, Antonio
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 8
• Pages of publication: o454 - o460
• a: 9.7139 ± 0.0002 Å
• b: 9.5846 ± 0.0002 Å
• c: 12.6431 ± 0.0002 Å
• α: 90°
• β: 103.447 ± 0.0013°
• γ: 90°
• Cell volume: 1144.85 ± 0.04 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 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: 0.0431
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes