Information card for entry 1508660

Structure parameters

• Formula: C23 H23 F3 O4
• Calculated formula: C23 H23 F3 O4
• SMILES: FC(F)(F)c1ccc(C2=Cc3c(O[C@H](OCCCC)[C@H]2C(=O)OC)cccc3)cc1.FC(F)(F)c1ccc(C2=Cc3c(O[C@@H](OCCCC)[C@@H]2C(=O)OC)cccc3)cc1
• Title of publication: Gold-catalyzed cyclizations of (o-alkynyl)phenoxyacrylates with external nucleophiles: regio- and stereoselective synthesis of functionalized benzo[b]oxepines.
• Authors of publication: Liu, Jun; Liu, Yuanhong
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 18
• Pages of publication: 4742 - 4745
• a: 8.6594 ± 0.0012 Å
• b: 10.1961 ± 0.0015 Å
• c: 13.4694 ± 0.0019 Å
• α: 75.93 ± 0.002°
• β: 72.355 ± 0.002°
• γ: 72.025 ± 0.003°
• Cell volume: 1063.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No