Information card for entry 2225925

Structure parameters

• Chemical name: 2-Acetamido-<i>N</i>-benzyl-1,4-imino-1,2,4-trideoxy-L-xylitol
• Formula: C14 H20 N2 O3
• Calculated formula: C14 H20 N2 O3
• SMILES: OC[C@@H]1N(Cc2ccccc2)C[C@H]([C@@H]1O)NC(=O)C
• Title of publication: 2-Acetamido-<i>N</i>-benzyl-1,4-imino-1,2,4-trideoxy-<small>L</small>-xylitol (<i>N</i>-benzyl-<small>L</small>-XYLNAc)
• Authors of publication: Jenkinson, Sarah F.; Crabtree, Elizabeth V.; Glawar, Andreas F. G.; Butters, Terry D.; Fleet, George W. J.; Watkin, David J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1147 - o1148
• a: 4.9731 ± 0.0001 Å
• b: 10.0145 ± 0.0003 Å
• c: 26.9297 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1341.18 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for all reflections: 0.1302
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9492
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes