Information card for entry 4111442

Structure parameters

• Formula: C32 H31 N3 O8 S
• Calculated formula: C32 H31 N3 O8 S
• SMILES: N1(CC2=C(CC=CC[C@@H]([C@H]2[C@@H]1C)COC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)c1ccccc1)S(=O)(=O)c1ccc(cc1)C.N1(CC2=C(CC=CC[C@H]([C@@H]2[C@H]1C)COC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)c1ccccc1)S(=O)(=O)c1ccc(cc1)C
• Title of publication: Diastereoselective Intermolecular Rhodium-Catalyzed [4 + 2 + 2] Carbocyclization Reactions: Computational and Experimental Evidence for the Intermediacy of an Alternative Metallacycle Intermediate
• Authors of publication: Mu-Hyun Baik; Erich W. Baum; Matthew C. Burland; P. Andrew Evans
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 1602 - 1603
• a: 9.3478 ± 0.0009 Å
• b: 12.7131 ± 0.0012 Å
• c: 13.9069 ± 0.0013 Å
• α: 97.349 ± 0.003°
• β: 109.127 ± 0.002°
• γ: 97.243 ± 0.002°
• Cell volume: 1523.5 ± 0.3 ų
• Cell temperature: 128 ± 2 K
• Ambient diffraction temperature: 128 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No