Information card for entry 2012676

Structure parameters

• Chemical name: 5,5-Dimethyl-2-[6-methyl-2-(methylsulfanyl)pyrimidin-4-yloxy]- 1,3,2-dioxaphosphorinane-2-thione
• Formula: C11 H17 N2 O3 P S2
• Calculated formula: C11 H17 N2 O3 P S2
• SMILES: S=P1(OCC(CO1)(C)C)Oc1nc(SC)nc(c1)C
• Title of publication: 5,5-Dimethyl-2-[6-methyl-2-(methylsulfanyl)pyrimidin-4-yloxy]-1,3,2-dioxaphosphorinane-2-thione
• Authors of publication: Pop, Mihaela; Borodi, Gheorghe; Goubitz, Kees; Peschar, René; Fraanje, Jan; Fenesan, Ioan; Schenk, Henk
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 5
• Pages of publication: o280 - o281
• a: 9.9 ± 0.002 Å
• b: 9.33 ± 0.002 Å
• c: 17.01 ± 0.003 Å
• α: 90°
• β: 90.23 ± 0.02°
• γ: 90°
• Cell volume: 1571.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• 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: 0.069
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.145
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes