Information card for entry 2204739

Structure parameters

• Chemical name: 3-Azido-3-deoxy-2,2':5,6-di-O-isopropylidene-2-C-hydroxmethyl-D- gulono-1,4-lactone
• Formula: C13 H19 N3 O6
• Calculated formula: C13 H19 N3 O6
• SMILES: [C@@]12([C@@H]([C@@H]([C@@H]3OC(OC3)(C)C)OC1=O)N=N#N)OC(OC2)(C)C
• Title of publication: 3-Azido-3-deoxy-2,2':5,6-di-<i>O</i>-isopropylidene-2-<i>C</i>-hydroxmethyl-<small>D</small>-gulono-1,4-lactone
• Authors of publication: Christopher C. Harding; Howard Shallard-Brown; David J. Watkin; Raquel Soengas; George W. J. Fleet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2334 - o2336
• a: 8.7755 ± 0.0002 Å
• b: 7.6452 ± 0.0002 Å
• c: 12.2232 ± 0.0003 Å
• α: 90°
• β: 106.966 ± 0.0011°
• γ: 90°
• Cell volume: 784.37 ± 0.03 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0518
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for all reflections: 0.1085
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9324
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes