Information card for entry 2241671

Structure parameters

• Chemical name: (+)-<i>N</i>-[(1<i>R</i>,5<i>S</i>,6<i>S</i>,9<i>S</i>)-5-Hydroxymethyl-3,3,9-trimethyl-8-oxo-2,4,7-trioxabicyclo[4.3.0]nonan-9-yl]acetamide
• Formula: C12 H19 N O6
• Calculated formula: C12 H19 N O6
• SMILES: [C@H]12OC(O[C@H]([C@H]1OC(=O)[C@]2(NC(=O)C)C)CO)(C)C
• Title of publication: Crystal structure of (+)-<i>N</i>-[(1<i>R</i>,5<i>S</i>,6<i>S</i>,9<i>S</i>)-5-hydroxymethyl-3,3,9-trimethyl-8-oxo-2,4,7-trioxabicyclo[4.3.0]nonan-9-yl]acetamide
• Authors of publication: Oishi, Takeshi; Tsuzaki, Shun; Sugai, Tomoya; Sato, Takaaki; Chida, Noritaka
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 5
• Pages of publication: 756 - 759
• a: 8.2102 ± 0.0003 Å
• b: 9.9513 ± 0.0003 Å
• c: 8.748 ± 0.0003 Å
• α: 90°
• β: 108.142 ± 0.002°
• γ: 90°
• Cell volume: 679.2 ± 0.04 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.037
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes