Information card for entry 2014767

Structure parameters

• Chemical name: (4R,5R)-4-(4,6-dimethylpyrimidin-2-ylsulfanyl)-5-[(2S,5R)-2-isopropyl- 5-methylcyclohexyloxy]-2,3,4,5-tetrahydrofuran-2-one
• Formula: C20 H30 N2 O3 S
• Calculated formula: C20 H30 N2 O3 S
• SMILES: S([C@@H]1CC(=O)O[C@H]1O[C@H]1[C@@H](CC[C@H](C1)C)C(C)C)c1nc(cc(n1)C)C
• Title of publication: Two new chiral nucleoside analogues: (4<i>R</i>,5<i>R</i>)-4-(4,6-dimethylpyrimidin-2-ylsulfanyl)-5-[(2<i>S</i>,5<i>R</i>)-2-isopropyl-5-methylcyclohexyloxy]-2,3,4,5-tetrahydrofuran-2-one and (4<i>R</i>,5<i>R</i>)-5-[(2<i>S</i>,5<i>R</i>)-isopropyl-5-methylcyclohexyloxy]-4-(4-methyl-1,3-thiazol-2-ylamino)-2,3,4,5-tetrahydrofuran-2-one
• Authors of publication: Lan He; Yu-Mei Liu; Wei Zhang; Qing-Hua Chen
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o390 - o392
• a: 8.825 ± 0.004 Å
• b: 14.401 ± 0.006 Å
• c: 17.033 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2164.7 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes