Information card for entry 4102534

Structure parameters

• Formula: C17 H28 O3
• Calculated formula: C17 H28 O3
• SMILES: O[C@H]1[C@@]2(O[C@@]([C@@H]3[C@@H]1[C@@H](C)CC3)(C)[C@H](C2)C(=O)C)C(C)C.O[C@@H]1[C@]2(O[C@]([C@H]3[C@H]1[C@H](C)CC3)(C)[C@@H](C2)C(=O)C)C(C)C
• Title of publication: Total Synthesis of Englerin A
• Authors of publication: K. C. Nicolaou; Qiang Kang; Sin Yee Ng; David Y.-K. Chen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 8219 - 8222
• a: 9.6908 ± 0.0019 Å
• b: 9.49 ± 0.0019 Å
• c: 16.734 ± 0.003 Å
• α: 90°
• β: 91.27 ± 0.03°
• γ: 90°
• Cell volume: 1538.6 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1571
• Weighted residual factors for all reflections included in the refinement: 0.1692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No