Information card for entry 4037348

Structure parameters

• Formula: C17 H25 Cl O5
• Calculated formula: C17 H25 Cl O5
• SMILES: Cl[C@]1([C@H](O)C[C@]2([C@@H](CC=C2C1(C)C)C)C(=O)OC)C(=O)OCC
• Title of publication: Formal Total Synthesis of (-)-Jiadifenolide and Synthetic Studies toward seco-Prezizaane-Type Sesquiterpenes.
• Authors of publication: Gomes, José; Daeppen, Christophe; Liffert, Raphael; Roesslein, Joel; Kaufmann, Elias; Heikinheimo, Annakaisa; Neuburger, Markus; Gademann, Karl
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 22
• Pages of publication: 11017 - 11034
• a: 7.6753 ± 0.0006 Å
• b: 9.7959 ± 0.0007 Å
• c: 23.2215 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1745.9 ± 0.2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0261
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for all reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0298
• Weighted residual factors for all reflections included in the refinement: 0.0294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0925
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No