Information card for entry 4037344

Structure parameters

• Formula: C14 H16 O4
• Calculated formula: C14 H16 O4
• SMILES: [C@]12(C(=O)OC)[C@H](C)CC=C1C1=C(C(=O)OC1)CC2
• 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: 6.4095 ± 0.0017 Å
• b: 13.267 ± 0.003 Å
• c: 7.6203 ± 0.0019 Å
• α: 90°
• β: 110.13 ± 0.012°
• γ: 90°
• Cell volume: 608.4 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0834
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for all reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.0554
• Weighted residual factors for all reflections included in the refinement: 0.0587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No