Information card for entry 2221139

Structure parameters

• Chemical name: (4<i>S</i>,5<i>R</i>,6<i>R</i>)-Methyl 4-hydroxy-4,5-isopropylidenedioxy-4,5,6,7-tetrahydro-1,2,3- triazolo[1,5-<i>a</i>]pyridine-3-carboxylate
• Formula: C11 H15 N3 O5
• Calculated formula: C11 H15 N3 O5
• SMILES: O1[C@H]2[C@@H](OC1(C)C)c1n(nnc1C(=O)OC)C[C@H]2O
• Title of publication: (4<i>S</i>,5<i>R</i>,6<i>R</i>)-Methyl 4-hydroxy-4,5-isopropylidenedioxy-4,5,6,7-tetrahydro-1,2,3-triazolo[1,5-<i>a</i>]pyridine-3-carboxylate
• Authors of publication: Jenkinson, Sarah F.; Fenton, Jennifer R.; Booth, K. Victoria; Fleet, George W. J.; Watkin, David J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o610 - o611
• a: 8.0587 ± 0.0003 Å
• b: 7.3797 ± 0.0003 Å
• c: 10.9785 ± 0.0005 Å
• α: 90°
• β: 96.274 ± 0.0018°
• γ: 90°
• Cell volume: 648.99 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.058
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for all reflections: 0.0815
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9645
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes