Information card for entry 2230280

Structure parameters

• Chemical name: 1,2;5,6-Di-<i>O</i>-isopropylidene-3-<i>C</i>-nitromethyl-α-D-allofuranose
• Formula: C13 H21 N O8
• Calculated formula: C13 H21 N O8
• SMILES: O1[C@H]2O[C@@H]([C@@](O)([C@H]2OC1(C)C)CN(=O)=O)[C@@H]1OC(OC1)(C)C
• Title of publication: 1,2;5,6-Di-<i>O</i>-isopropylidene-3-<i>C</i>-nitromethyl-α-<small>D</small>-allofuranose
• Authors of publication: Zhang, Qiurong; Ke, Yu; Cheng, Weiyan; Li, Pengyun; Liu, Hongmin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1402
• a: 13.2581 ± 0.0019 Å
• b: 13.2581 ± 0.0019 Å
• c: 16.462 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2506 ± 0.7 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1598
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes