Information card for entry 2236404

Structure parameters

• Chemical name: (+)-(1<i>S</i>,5<i>R</i>,6<i>R</i>)-6-[(<i>S</i>)-1-Hydroxy-2-(methoxymethyloxy)ethyl]-1-methyl-3-trichloromethyl-2-aza-4,7-dioxabicyclo[3.3.0]oct-2-en-8-one
• Formula: C11 H14 Cl3 N O6
• Calculated formula: C11 H14 Cl3 N O6
• SMILES: COCOC[C@@H]([C@H]1OC(=O)[C@@]2([C@H]1OC(=N2)C(Cl)(Cl)Cl)C)O
• Title of publication: (+)-(1<i>S</i>,5<i>R</i>,6<i>R</i>)-6-[(<i>S</i>)-1-Hydroxy-2-(methoxymethyloxy)ethyl]-1-methyl-3-trichloromethyl-2-aza-4,7-dioxabicyclo[3.3.0]oct-2-en-8-one
• Authors of publication: Oishi, Takeshi; Oishi, Hiroki; Tsuzaki, Syun; Sato, Takaaki; Chida, Noritaka
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3185
• a: 8.9311 ± 0.0007 Å
• b: 6.0283 ± 0.0004 Å
• c: 13.8694 ± 0.001 Å
• α: 90°
• β: 99.699 ± 0.002°
• γ: 90°
• Cell volume: 736.05 ± 0.09 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0278
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.341
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes