Information card for entry 4132943

Structure parameters

• Formula: C34 H42 F6 O4
• Calculated formula: C34 H42 F6 O4
• SMILES: FC(F)(F)COC(=O)[C@H]1[C@@H](CCCCCc2ccc([C@H]([C@@H](CCCCCc3ccc1cc3)C)C(=O)OCC(F)(F)F)cc2)C
• Title of publication: Catalyst-Controlled Selective Functionalization of Unactivated C-H Bonds in the Presence of Electronically Activated C-H Bonds.
• Authors of publication: Liu, Wenbin; Ren, Zhi; Bosse, Aaron T.; Liao, Kuangbiao; Goldstein, Elizabeth L.; Bacsa, John; Musaev, Djamaladdin G.; Stoltz, Brian M.; Davies, Huw M. L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 38
• Pages of publication: 12247 - 12255
• a: 25.1525 ± 0.0004 Å
• b: 5.53398 ± 0.00004 Å
• c: 27.2474 ± 0.0004 Å
• α: 90°
• β: 117.465 ± 0.0019°
• γ: 90°
• Cell volume: 3365.19 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 3
• Hermann-Mauguin space group symbol: P 1 2 1
• Hall space group symbol: P 2y
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No