Information card for entry 2226447

Structure parameters

• Chemical name: <i>p</i>-Tolyl 2-<i>O</i>-benzoyl-3-<i>O</i>-benzyl- 4,6-<i>O</i>-benzylidene-1-thio-α-L-idopyranoside
• Formula: C34 H32 O6 S
• Calculated formula: C34 H32 O6 S
• SMILES: Cc1ccc(cc1)S[C@@H]1O[C@H]2CO[C@H](O[C@H]2[C@@H]([C@H]1OC(=O)c1ccccc1)OCc1ccccc1)c1ccccc1
• Title of publication: <i>p</i>-Tolyl 2-<i>O</i>-benzoyl-3-<i>O</i>-benzyl-4,6-<i>O</i>-benzylidene-1-thio-α-<small>L</small>-idopyranoside
• Authors of publication: Gainsford, Graeme J.; Tyler, Peter C.; Zubkova, Olga V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1598 - o1599
• a: 19.296 ± 0.004 Å
• b: 8.206 ± 0.0016 Å
• c: 19.045 ± 0.004 Å
• α: 90°
• β: 101.27 ± 0.03°
• γ: 90°
• Cell volume: 2957.5 ± 1.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1421
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1479
• Weighted residual factors for all reflections included in the refinement: 0.2013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes