Information card for entry 4129358

Structure parameters

• Formula: C17 H23 B F3 N O4
• Calculated formula: C17 H23 B F3 N O4
• SMILES: FC(F)(Oc1c(c(N2CCOCC2)ccc1)B1OC(C(O1)(C)C)(C)C)F
• Title of publication: Modular C-H functionalization cascade of aryl iodides.
• Authors of publication: Shi, Hang; Babinski, David J.; Ritter, Tobias
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 11
• Pages of publication: 3775 - 3778
• a: 9.6952 ± 0.0009 Å
• b: 12.8096 ± 0.0011 Å
• c: 14.611 ± 0.0013 Å
• α: 94.717 ± 0.002°
• β: 90.136 ± 0.002°
• γ: 94.751 ± 0.002°
• Cell volume: 1802.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No