Information card for entry 2225464

Structure parameters

• Chemical name: Methyl 2,3-di-<i>O</i>-acetyl-4-<i>O</i>-levulinoyl-1-<i>O</i>-(2,2,2-trichloro- 2-iminoethyl)-L-idopyranosiduronate
• Formula: C18 H22 Cl3 N O11
• Calculated formula: C18 H22 Cl3 N O11
• SMILES: ClC(Cl)(Cl)C(O[C@@H]1O[C@H]([C@@H](OC(=O)CCC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)C(=O)OC)=N
• Title of publication: Methyl 2,3-di-<i>O</i>-acetyl-4-<i>O</i>-levulinoyl-1-<i>O</i>-(2,2,2-trichloro-2-iminoethyl)-<small>L</small>-idopyranosiduronate
• Authors of publication: Cai, Chao; Wei, Guohua; Du, Yuguo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o949
• a: 9.0498 ± 0.001 Å
• b: 9.756 ± 0.0011 Å
• c: 26.57 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2345.9 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0508
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes