Information card for entry 2215403

Structure parameters

• Common name: 4,6-<i>O</i>-benzylidene-methyl-α-D-glucopyranoside-2,3-diyl 1',2'- phenylene orthocarbonate
• Chemical name: 4,6-<i>O</i>-Benzylidene-1-<i>O</i>-methyl-2,3-deoxy-α-D-glucopyranos-2,3-diyl- 1',2'-phenylene orthocarbonate
• Formula: C21 H20 O8
• Calculated formula: C21 H20 O8
• SMILES: O1[C@H](OC)[C@@H]2OC3(O[C@H]2[C@@H]2O[C@@H](OC[C@@H]12)c1ccccc1)Oc1c(O3)cccc1
• Title of publication: 4,6-<i>O</i>-Benzylidene-1-<i>O</i>-methyl-2,3-deoxy-α-<small>D</small>-glucopyranose-2,3-diyl 1,2-phenylene orthocarbonate
• Authors of publication: Betz, Richard; Klüfers, Peter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4132 - o4132
• a: 27.8221 ± 0.0012 Å
• b: 5.1082 ± 0.0001 Å
• c: 13.009 ± 0.0005 Å
• α: 90°
• β: 98.71 ± 0.002°
• γ: 90°
• Cell volume: 1827.53 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes