Information card for entry 2011802

Structure parameters

• Chemical name: 1,6-anhydro-2,3-O-(S)-benzylidene-β-D-mannopyranose
• Formula: C13 H14 O5
• Calculated formula: C13 H14 O5
• SMILES: O1[C@@H]2O[C@@H]([C@@H](O)[C@@H]3O[C@@H](O[C@H]23)c2ccccc2)C1
• Title of publication: Three 1,6-anhydro-β-<small>D</small>-glycopyranose derivatives
• Authors of publication: Foces-Foces, C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 3
• Pages of publication: 298 - 301
• a: 13.0265 ± 0.0007 Å
• b: 7.0672 ± 0.0003 Å
• c: 6.3376 ± 0.0002 Å
• α: 90°
• β: 96.432 ± 0.004°
• γ: 90°
• Cell volume: 579.77 ± 0.04 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for all reflections: 0.032
• Weighted residual factors for all reflections included in the refinement: 0.032
• Goodness-of-fit parameter for all reflections: 1.001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes