Information card for entry 4106121

Structure parameters

• Chemical name: (S)-Benzoic acid 4-(diethoxyphosphorylmethylene)-1- (toluene-4-sulfonyl)pyrrolidin-3-yl ester
• Formula: C23 H28 N O7 P S
• Calculated formula: C23 H28 N O7 P S
• SMILES: S(=O)(=O)(N1C[C@H](OC(=O)c2ccccc2)C(=C\P(=O)(OCC)OCC)/C1)c1ccc(cc1)C
• Title of publication: Rhodium-Catalyzed Enantioselective Cyclizations of γ-Alkynylaldehydes with Acyl Phosphonates: Ligand- and Substituent-Controlled C-P or C-H Bond Cleavage
• Authors of publication: Kengo Masuda; Norifumi Sakiyama; Rie Tanaka; Keiichi Noguchi; Ken Tanaka
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 6918 - 6921
• a: 8.5255 ± 0.0002 Å
• b: 10.0064 ± 0.0002 Å
• c: 28.4762 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2429.29 ± 0.09 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• 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: 0.0442
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No