Information card for entry 4033072

Structure parameters

• Formula: C25 H35 O5.5
• Calculated formula: C25 H35 O5.5
• SMILES: COC(=O)[C@@]1([C@H]2[C@](CCC1)([C@H](C(=CC2)C)[C@H](c1cc(c(cc1)C)O)OC(=O)C)C)C.O
• Title of publication: Diastereoselective Intramolecular Heck Reaction Assisted by an Acetate Group: Synthesis of the Decahydrobenzofluorene Derivative Dasyscyphin E.
• Authors of publication: Jiménez, Fermín; Fernández, Antonio; Boulifa, Ettahir; Mansour, Ahmed Ibn; Alvarez-Manzaneda, Ramón; Chahboun, Rachid; Alvarez-Manzaneda, Enrique
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 18
• Pages of publication: 9550 - 9559
• a: 27.4647 ± 0.0017 Å
• b: 9.7877 ± 0.0006 Å
• c: 17.8406 ± 0.0011 Å
• α: 90°
• β: 98.419 ± 0.003°
• γ: 90°
• Cell volume: 4744.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No