Information card for entry 1543764

Structure parameters

• Formula: C15 H28 Cl2 O4
• Calculated formula: C15 H28 Cl2 O4
• SMILES: Cl[C@@H]([C@H]([C@@H](C(=O)OCC)O)O)[C@@H](Cl)CCCCCCCC
• Title of publication: Synthesis of Malhamensilipin A Exploiting Iterative Epoxidation/Chlorination: Experimental and Computational Analysis of Epoxide-Derived Chloronium Ions
• Authors of publication: Saska, Jan; Lewis, William; Paton, Robert; Denton, Ross Matthew
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• a: 5.554 ± 0.0006 Å
• b: 8.7336 ± 0.001 Å
• c: 36.98 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1793.8 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.1504
• Residual factor for significantly intense reflections: 0.1349
• Weighted residual factors for significantly intense reflections: 0.3369
• Weighted residual factors for all reflections included in the refinement: 0.3452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No