Information card for entry 2004518

Structure parameters

• Formula: C22 H21 F3 O9 S
• Calculated formula: C22 H21 F3 O9 S
• SMILES: [C@@H]1(OC)[C@@H](OS(=O)(=O)C(F)(F)F)[C@@H](OC(=O)c2ccccc2)[C@@H]2O[C@@H](OC[C@H]2O1)c1ccccc1
• Title of publication: Methyl 3-<i>O</i>-Benzoyl-4,6-<i>O</i>-benzylidene-2-<i>O</i>-trifluoromethylsulfonyl-α-<small>D</small>-mannopyranoside
• Authors of publication: Barnes, J. C.; Brimacombe, J. S.; Kabir, A. K. M. S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 2
• Pages of publication: 416 - 418
• a: 36.71 ± 0.04 Å
• b: 5.754 ± 0.007 Å
• c: 11.22 ± 0.02 Å
• α: 90°
• β: 99.85 ± 0.07°
• γ: 90°
• Cell volume: 2335 ± 6 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1675
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for all reflections: 0.168
• Weighted residual factors for significantly intense reflections: 0.0875
• Goodness-of-fit parameter for all reflections: 0.61
• Goodness-of-fit parameter for significantly intense reflections: 0.912
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No