Information card for entry 2205663

Structure parameters

• Chemical name: 1-Amino-1-deoxy-N,N-dibenzyl-α-D-tagatopyranose
• Formula: C21 H29 N O6
• Calculated formula: C21 H29 N O6
• SMILES: OC.[C@]1([C@H]([C@H]([C@@H](CO1)O)O)O)(CN(Cc1ccccc1)Cc1ccccc1)O
• Title of publication: 1-Amino-<i>N</i>,<i>N</i>-dibenzyl-1-deoxy-α-<small>D</small>-tagatopyranose methanol solvate
• Authors of publication: Christopher C. Harding; Andrew R. Cowley; David J. Watkin; Francesco Punzo; David Hotchkiss; George W. J. Fleet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1475 - o1477
• a: 10.3116 ± 0.0003 Å
• b: 5.9084 ± 0.0002 Å
• c: 17.2641 ± 0.0006 Å
• α: 90°
• β: 94.2891 ± 0.0013°
• γ: 90°
• Cell volume: 1048.87 ± 0.06 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 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: 0.0588
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections: 0.0947
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes