Information card for entry 2241071

Structure parameters

• Chemical name: 3-<i>C</i>-(<i>N</i>-Benzyloxycarbonyl)aminomethyl-3-deoxy-1,2:5,6-di-\ <i>O</i>-isopropylidene-α-<i>D</i>-allofuranose
• Formula: C21 H29 N O7
• Calculated formula: C21 H29 N O7
• SMILES: O1[C@H]2[C@@H]([C@@H]([C@H]1[C@H]1COC(O1)(C)C)CNC(=O)OCc1ccccc1)OC(O2)(C)C
• Title of publication: Crystal structure of 3-<i>C</i>-(<i>N</i>-benzyloxycarbonyl)aminomethyl-3-deoxy-1,2:5,6-di-<i>O</i>-isopropylidene-α-<small>D</small>-allofuranose
• Authors of publication: Rjabovs, Vitalijs; Stepanovs, Dmitrijs; Turks, Maris
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• Pages of publication: 1212 - 1215
• a: 9.3235 ± 0.0003 Å
• b: 5.4118 ± 0.0001 Å
• c: 20.4381 ± 0.0007 Å
• α: 90°
• β: 96.748 ± 0.001°
• γ: 90°
• Cell volume: 1024.1 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0641
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes