Information card for entry 2005286

Structure parameters

• Chemical name: 3,4-dihydro-6-(3'-methylbenzyl)-2-(2-methylpropyl)thio-4-oxopyrimidine
• Formula: C16 H20 N2 O S
• Calculated formula: C16 H20 N2 O S
• Title of publication: 6-(3-Methylbenzyl)-2-(2-methylpropyl)thio-4(3<i>H</i>)-pyrimidinone (DABO 622)
• Authors of publication: Ettorre, A.; Mai, A.; Artico, M.; Massa, S.; De Montis, A.; La Colla, P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 8
• Pages of publication: 2115 - 2117
• a: 8.566 ± 0.002 Å
• b: 14.191 ± 0.004 Å
• c: 7.246 ± 0.002 Å
• α: 91.63 ± 0.02°
• β: 114.41 ± 0.09°
• γ: 91.42 ± 0.02°
• Cell volume: 801.1 ± 0.7 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.067
• Goodness-of-fit parameter for significantly intense reflections: 1.9
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No