Information card for entry 2012017

Structure parameters

• Chemical name: 2,4-Difluoro-(E)-5-(2-iodovinyl)-1-(2'-deoxy-β-D-ribofuranosyl)benzene
• Formula: C13 H13 F2 I O3
• Calculated formula: C13 H13 F2 I O3
• SMILES: [C@H]1(O[C@@H]([C@H](C1)O)CO)c1c(F)cc(F)c(/C=C/I)c1
• Title of publication: (<i>E</i>)-1-(2'-Deoxy-β-<small>D</small>-ribofuranosyl)-2,4-difluoro-5-(2-iodovinyl)benzene
• Authors of publication: Mark, Brian L.; Parrish, Jonathan C.; Wang, Zhi-Xian; Wiebe, Leonard I.; Knaus, Edward E.; James, Michael N. G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 6
• Pages of publication: 758 - 760
• a: 9.2884 ± 0.0008 Å
• b: 6.7527 ± 0.0006 Å
• c: 10.6582 ± 0.0009 Å
• α: 90°
• β: 96.5141 ± 0.0014°
• γ: 90°
• Cell volume: 664.19 ± 0.1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0394
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No