Information card for entry 4515566

Structure parameters

• Formula: C14 H14 O3
• Calculated formula: C14 H14 O3
• SMILES: c12c(cc(c(=O)o2)[C@H]2[C@H](CCC2)O)cccc1.c12c(cc(c(=O)o2)[C@@H]2[C@@H](CCC2)O)cccc1
• Title of publication: Palladium-Catalyzed Intermolecular Heck-Type Reaction of Epoxides
• Authors of publication: Teng, Shenghan; Tessensohn, Malcolm E.; Webster, Richard D.; Zhou, Jianrong Steve
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 8
• Pages of publication: 7439
• a: 6.6399 ± 0.0003 Å
• b: 17.0733 ± 0.001 Å
• c: 19.2759 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2185.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0959
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No