Information card for entry 2013873

Structure parameters

• Chemical name: 4-Amino-1-methyl-5-(2-hydroxy-4,4-dimethyl-2-oxocyclohexenylmethyl)- 2-(methylsulfanyl)pyrimidin-6(1H)-one
• Formula: C15 H21 N3 O3 S
• Calculated formula: C15 H21 N3 O3 S
• SMILES: n1(c(nc(N)c(c1=O)CC1=C(O)CC(CC1=O)(C)C)SC)C
• Title of publication: 4-Amino-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexenylmethyl)-1-methyl-2-(methylsulfanyl)pyrimidin-6(1<i>H</i>)-one: hydrogen-bonded chains are π-stacked in pairs
• Authors of publication: Low, John N.; Cobo, Justo; Cruz, Silvia; Quiroga, Jairo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: o191 - o193
• a: 7.5524 ± 0.0002 Å
• b: 7.137 ± 0.0003 Å
• c: 28.6208 ± 0.0011 Å
• α: 90°
• β: 93.128 ± 0.002°
• γ: 90°
• Cell volume: 1540.41 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes