Information card for entry 2014569

Structure parameters

• Common name: cyclo-(3-Methylsaligenyl)-5-O-[1-(2,4-difluoro-5-iodophenyl)-2 -deoxy-β-D-ribofuranosyl]-(S)-phosphate
• Chemical name: (2S)-2-[1-(2,4-Difluoro-5-iodophenyl)-2-deoxy-β-D-ribofuranos-5-yl]-8- methyl-4H-1,3,2-benzodioxaphosphole 2-oxide
• Formula: C19 H18 F2 I O6 P
• Calculated formula: C19 H18 F2 I O6 P
• SMILES: Ic1c(F)cc(F)c(c1)[C@@H]1O[C@@H]([C@@H](O)C1)CO[P@@]1(=O)OCc2cccc(c2O1)C
• Title of publication: (2<i>S</i>)-2-[1-(2,4-Difluoro-5-iodophenyl)-2-deoxy-β-<small>D</small>-ribofuranos-5-yloxy]-8-methyl-4<i>H</i>-1,3,2-benzodioxaphosphole 2-oxide
• Authors of publication: Ohkura, Kazue; Sun, Wei-Yan; Seki, Koh-ichi; Knaus, Edward E.; Wiebe, Leonard I.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o789 - o791
• a: 14.552 ± 0.005 Å
• b: 4.61 ± 0.002 Å
• c: 15.989 ± 0.005 Å
• α: 90°
• β: 109.86 ± 0.03°
• γ: 90°
• Cell volume: 1008.8 ± 0.7 ų
• Cell temperature: 123.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes