Information card for entry 4125070

Structure parameters

• Formula: C34 H27 N2 O4 Rh
• Calculated formula: C34 H27 N2 O4 Rh
• SMILES: [Rh]123([N]4=C(OC[C@H]4c4ccccc4)c4c2c(C2=[N]1[C@@H](CO2)c1ccccc1)ccc4)(C#Cc1ccccc1)OC(C)=[O]3
• 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: 10.73 ± 0.0014 Å
• b: 14.3916 ± 0.0019 Å
• c: 18.13 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2799.7 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0178
• Residual factor for significantly intense reflections: 0.0175
• Weighted residual factors for significantly intense reflections: 0.0451
• Weighted residual factors for all reflections included in the refinement: 0.0453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No