Information card for entry 1543763

Structure parameters

• Formula: C17 H29 Cl3 O3
• Calculated formula: C17 H29 Cl3 O3
• SMILES: C(=O)(OCC)/C=C/[C@@H](Cl)[C@H](O)[C@H](Cl)[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: 5.1865 ± 0.0003 Å
• b: 9.3623 ± 0.0005 Å
• c: 40.6608 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1974.39 ± 0.18 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0726
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.218
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No