Information card for entry 4125069

Structure parameters

• Formula: C22 H23 F3 N O5 P
• Calculated formula: C22 H23 F3 N O5 P
• SMILES: P(=O)([C@@](C#Cc1ccccc1)(C(F)(F)F)NC(=O)OCc1ccccc1)(OCC)OCC
• Title of publication: Mechanistic Studies and Expansion of the Substrate Scope of Direct Enantioselective Alkynylation of α-Ketiminoesters Catalyzed by Adaptable (Phebox)Rhodium(III) Complexes.
• Authors of publication: Morisaki, Kazuhiro; Sawa, Masanao; Yonesaki, Ryohei; Morimoto, Hiroyuki; Mashima, Kazushi; Ohshima, Takashi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 19
• Pages of publication: 6194 - 6203
• a: 9.548 ± 0.002 Å
• b: 10.705 ± 0.003 Å
• c: 12.059 ± 0.003 Å
• α: 87.745 ± 0.003°
• β: 67.638 ± 0.002°
• γ: 83.773 ± 0.003°
• Cell volume: 1133.1 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No