Information card for entry 4124400

Structure parameters

• Formula: C17 H14 Cl2 O6
• Calculated formula: C17 H14 Cl2 O6
• SMILES: c1cc(c(cc1C(=O)OC[C@@](C(=O)O)(c1cc(ccc1)OC)O)Cl)Cl
• Title of publication: Enantioselective Oxidation of Alkenes with Potassium Permanganate Catalyzed by Chiral Dicationic Bisguanidinium.
• Authors of publication: Wang, Chao; Zong, Lili; Tan, Choon-Hong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Pages of publication: 150813122746001
• a: 16.764 ± 0.002 Å
• b: 5.7286 ± 0.0007 Å
• c: 17.464 ± 0.002 Å
• α: 90°
• β: 92.17 ± 0.003°
• γ: 90°
• Cell volume: 1675.9 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 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: 0.0965
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No