Information card for entry 2220270

Structure parameters

• Chemical name: (4<i>R</i>)-4-(2-Allyl-2<i>H</i>-1,2,3-triazol-4-yl)-1,2-<i>O</i>- isopropylidene-L-threose
• Formula: C12 H17 N3 O4
• Calculated formula: C12 H17 N3 O4
• SMILES: O1[C@H]2[C@@H](OC1(C)C)O[C@@H]([C@@H]2O)c1nn(nc1)CC=C
• Title of publication: (4<i>R</i>)-4-(2-Allyl-2<i>H</i>-1,2,3-triazol-4-yl)-1,2-<i>O</i>-isopropylidene-<small>L</small>-threose
• Authors of publication: Jenkinson, Sarah F.; Best, Daniel; Wilson, Francis X.; Fleet, George W. J.; Watkin, David J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2361
• a: 5.3959 ± 0.0002 Å
• b: 9.6233 ± 0.0003 Å
• c: 25.4532 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1321.69 ± 0.08 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: 0.0589
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for all reflections: 0.0975
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9246
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes