Information card for entry 4037347

Structure parameters

• Formula: C15 H18 O5
• Calculated formula: C15 H18 O5
• SMILES: O1[C@]23[C@]4([C@H](O[C@H](C4)[C@H]4C(=O)OC[C@@]34C)C1=O)[C@@H](CC2)C
• 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: 7.3214 ± 0.0004 Å
• b: 9.0142 ± 0.0006 Å
• c: 10.445 ± 0.0006 Å
• α: 90°
• β: 95.474 ± 0.003°
• γ: 90°
• Cell volume: 686.19 ± 0.07 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for all reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0351
• Weighted residual factors for all reflections included in the refinement: 0.0348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1221
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No