Information card for entry 2212145

Structure parameters

• Common name: 1-(2',3'-dideoxy-4-H-2,3,5,6-tetradydro-1,4-thiazine-1,1 -dioxides-/b-D-ribo-furanosyl)uracil
• Chemical name: 1-[(4aS,5R,7R,7aS)-7-Hydroxymethyl-3,4,4a,5,7,7a-hexahydro-2H- furo[3,4-b][1,4]thiazin-5-yl]pyrimidine-2,4(1H,3H)-dione
• Formula: C11 H15 N3 O6 S
• Calculated formula: C11 H15 N3 O6 S
• SMILES: C1CN[C@@H]2[C@@H]([C@@H](CO)O[C@H]2N2C(=O)NC(=O)C=C2)S1(=O)=O
• Title of publication: 1-[(4a<i>S</i>,5<i>R</i>,7<i>R</i>,7a<i>S</i>)-7-Hydroxymethyl-3,4,4a,5,7,7a-hexahydro-2<i>H</i>-furo[3,4-<i>b</i>][1,4]thiazin-5-yl]pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione
• Authors of publication: Sun, Jing-Bo; Yang, Hua; Wu, Jin-Chang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o978 - o979
• a: 5.365 ± 0.004 Å
• b: 7.13 ± 0.005 Å
• c: 17.272 ± 0.014 Å
• α: 90°
• β: 90.39 ± 0.03°
• γ: 90°
• Cell volume: 660.7 ± 0.9 ų
• Cell temperature: 285 ± 2 K
• Ambient diffraction temperature: 285 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes