Information card for entry 2202695

Structure parameters

• Formula: C14 H20 Cl3 N O6
• Calculated formula: C14 H20 Cl3 N O6
• SMILES: ClC(Cl)(Cl)C(=O)N[C@@]1([C@@H](OC(OC1)(C)C)[C@H](O)CC=C)C(=O)OC
• Title of publication: (+)-Methyl (4<i>R</i>,5<i>S</i>)-4-[(<i>R</i>)-1-hydroxybut-3-enyl]-5-2,2-dimethyl-trichloroacetamido-1,3-dioxane-5-carboxylate
• Authors of publication: Ohba, Shigeru; Sato, Hideyuki; Iida, Masatoshi; Chida, Noritaka
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: o1259 - o1260
• a: 9.1926 ± 0.0008 Å
• b: 9.1926 ± 0.0008 Å
• c: 22.724 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1920.3 ± 0.3 ų
• Cell temperature: 297 K
• Number of distinct elements: 5
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections included in the refinement: 0.1708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes