Information card for entry 2236486

Structure parameters

• Chemical name: 2,5-dideoxy-2,5-epithio-1,3:4,6-bis-<i>O</i>-[(<i>R</i>)-phenylmethylene]- <i>L</i>-iditol
• Formula: C20 H20 O4 S
• Calculated formula: C20 H20 O4 S
• SMILES: [C@@H]12[C@H]([C@H]3[C@H](CO[C@@H](c4ccccc4)O3)S2)O[C@H](c2ccccc2)OC1
• Title of publication: Monoclinic polymorph of 2,5-dideoxy-2,5-epithio-1,3:4,6-bis-<i>O</i>-[(<i>R</i>)-phenylmethylene]-<small>L</small>-iditol
• Authors of publication: Gibson, Jerrell G.; Cho, Jung Young; Fronczek, Frank R.; Watkins, Steven F.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2668 - o2669
• a: 6.158 ± 0.001 Å
• b: 9.223 ± 0.002 Å
• c: 15.407 ± 0.004 Å
• α: 90°
• β: 95.785 ± 0.008°
• γ: 90°
• Cell volume: 870.6 ± 0.3 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Cell measurement pressure: 101.3 kPa
• Number of distinct elements: 4
• 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: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes