Information card for entry 2230550

Structure parameters

• Chemical name: <i>N</i>-Benzyl-6-deoxy-3,6-iminomethylene-1,2,3,5-<i>O</i>-tetraacetyl- α-D-1(<i>S</i>)-epiallofuranose
• Formula: C22 H27 N O9
• Calculated formula: C22 H27 N O9
• SMILES: N1(C[C@@H](OC(=O)C)[C@H]2O[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@]2(OC(=O)C)C1)Cc1ccccc1
• Title of publication: <i>N</i>-Benzyl-6-deoxy-3,6-iminomethylene-1,2,3,5-<i>O</i>-tetraacetyl-α-<small>D</small>-1(<i>S</i>)-epiallofuranose
• Authors of publication: Zhang, Qiurong; Wu, Chunli; Li, Pengyun; Cheng, Weiyan; Liu, Hongmin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1545
• a: 8.1768 ± 0.0016 Å
• b: 9.0613 ± 0.0018 Å
• c: 15.591 ± 0.003 Å
• α: 90°
• β: 94.56 ± 0.03°
• γ: 90°
• Cell volume: 1151.5 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• 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 all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes