Information card for entry 2231915

Structure parameters

• Chemical name: [(2<i>R</i>,3<i>S</i>,6<i>S</i>)-3-Acetyloxy-6-(1-phenyl-1<i>H</i>-1,2,3- triazol-4-yl)-3,6-dihydro-2<i>H</i>-pyran-2-yl]methyl acetate
• Formula: C18 H19 N3 O5
• Calculated formula: C18 H19 N3 O5
• SMILES: O1[C@H](c2nnn(c3ccccc3)c2)C=C[C@H](OC(=O)C)[C@H]1COC(=O)C
• Title of publication: [(2<i>R</i>,3<i>S</i>,6<i>S</i>)-3-Acetyloxy-6-(1-phenyl-1<i>H</i>-1,2,3-triazol-4-yl)-3,6-dihydro-2<i>H</i>-pyran-2-yl]methyl acetate
• Authors of publication: Zukerman-Schpector, Julio; Stefani, Hélio A.; Silva, Nathalia C. S.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2757 - o2758
• a: 4.79932 ± 0.00007 Å
• b: 16.6308 ± 0.0002 Å
• c: 10.76331 ± 0.00014 Å
• α: 90°
• β: 93.225 ± 0.001°
• γ: 90°
• Cell volume: 857.73 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0335
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes