Information card for entry 7155741

Structure parameters

• Formula: C37 H34 B Cl F10 Li N O
• Calculated formula: C37 H34 B Cl F10 Li N O
• SMILES: [Li]12([O]3[C@@H]([C@H](CCc4ccccc4)[B]3(c3c([F]1)c(F)c(F)c(F)c3F)c1c([F]2)c(F)c(F)c(F)c1F)c1ccc(cc1)Cl)[NH]1C(CCCC1(C)C)(C)C.[Li]12([O]3[C@H]([C@@H](CCc4ccccc4)[B]3(c3c([F]1)c(F)c(F)c(F)c3F)c1c([F]2)c(F)c(F)c(F)c1F)c1ccc(cc1)Cl)[NH]1C(CCCC1(C)C)(C)C
• Title of publication: Borata-Wittig Olefination Reactions of Ketones, Carboxylic Esters and Amides with Bis(pentafluorophenyl)borata-alkene Reagents
• Authors of publication: Erker, Gerhard; Wang, Tongdao; Kohrt, Sonja; Daniliuc, Constantin Gabriel; Kehr, Gerald
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 10.1977 ± 0.0003 Å
• b: 13.1232 ± 0.0005 Å
• c: 13.9306 ± 0.0005 Å
• α: 95.042 ± 0.002°
• β: 90.491 ± 0.002°
• γ: 109.468 ± 0.002°
• Cell volume: 1749.47 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1108
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No