Information card for entry 7155977

Structure parameters

• Formula: C14 H16 O4
• Calculated formula: C14 H16 O4
• SMILES: Oc1c2c(cc(OC)c1OC)c(OC)cc(c2)C
• Title of publication: Efficient Cross-Coupling of Aryl/Alkenyl Triflates with Acyclic Secondary Alkylboronic Acids
• Authors of publication: Si, Tengda; Li, Bowen; Xiong, Wenrui; Xu, Bin; Tang, Wenjun
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2017
• a: 13.9254 ± 0.0013 Å
• b: 17.3264 ± 0.0016 Å
• c: 11.0023 ± 0.001 Å
• α: 90°
• β: 100.865 ± 0.002°
• γ: 90°
• Cell volume: 2607 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No