Information card for entry 4037349

Structure parameters

• Formula: C17 H23 Cl O5
• Calculated formula: C17 H23 Cl O5
• SMILES: Cl[C@]1([C@H]2C[C@@]3(C(=CC[C@H]3C)[C@@]1(CO2)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: 10.6723 ± 0.0007 Å
• b: 7.1954 ± 0.0004 Å
• c: 11.9267 ± 0.0008 Å
• α: 90°
• β: 110.456 ± 0.004°
• γ: 90°
• Cell volume: 858.11 ± 0.1 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0441
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for all reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0466
• Weighted residual factors for all reflections included in the refinement: 0.0461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0949
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No