Information card for entry 7101117

Structure parameters

• Formula: C32 H31 N3 O8 S
• Calculated formula: C32 H31 N3 O8 S
• SMILES: C[C@@H]1N(CC2=C(CC=CC[C@H]([C@@H]12)COC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)c1ccccc1)S(=O)(=O)c1ccc(cc1)C.C[C@H]1N(CC2=C(CC=CC[C@@H]([C@H]12)COC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)c1ccccc1)S(=O)(=O)c1ccc(cc1)C
• Title of publication: Diastereoselective metal-catalyzed [4+2+2] carbocyclization reactions utilizing a rhodium(I) N-heterocyclic carbene (NHC) complex: the first example of a rhodium(I)-NHC-catalyzed carbocyclization
• Authors of publication: Evans, P. Andrew; Baum, Erich W.; Fazal, Aleem N.; Pink, Maren
• Journal of publication: Chemical Communications
• Year of publication: 2005
• Journal issue: 1
• a: 13.3244 ± 0.0014 Å
• b: 7.2183 ± 0.0008 Å
• c: 30.905 ± 0.003 Å
• α: 90°
• β: 100.27 ± 0.003°
• γ: 90°
• Cell volume: 2924.8 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No