Information card for entry 2241549

Structure parameters

• Chemical name: (3a<i>R</i>,5<i>S</i>,6<i>R</i>,6a<i>R</i>)-5-[(<i>R</i>)-2,2-Dimethyl-1,3-\ dioxolan-4-yl]-2,2-dimethyl-6-(nitromethyl)tetrahydrofuro[2,3-<i>d</i>][1,3]\ dioxole
• Formula: C13 H21 N O7
• Calculated formula: C13 H21 N O7
• SMILES: O1[C@H]2[C@@H]([C@@H]([C@H]1[C@H]1COC(O1)(C)C)CN(=O)=O)OC(O2)(C)C
• Title of publication: Crystal structure of 3-deoxy-3-nitromethyl-1,2;5,6-di-<i>O</i>-isopropylidene-α-<small>D</small>-allofuranose
• Authors of publication: Lugiņina, Jevgeņija; Rjabovs, Vitālijs; Stepanovs, Dmitrijs
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 3
• Pages of publication: 314 - 317
• a: 5.5044 ± 0.0002 Å
• b: 12.6144 ± 0.0004 Å
• c: 21.6348 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1502.21 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.1482
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes