Information card for entry 7101116

Structure parameters

• Formula: C27 H29 Cl2 N3 O8 S
• Calculated formula: C27 H29 Cl2 N3 O8 S
• SMILES: CC1=C2[C@@H](CCC=CC1)[C@@H](N(C2)S(=O)(=O)c1ccc(C)cc1)COC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1.ClCCl.CC1=C2[C@H](CCC=CC1)[C@H](N(C2)S(=O)(=O)c1ccc(C)cc1)COC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1.ClCCl
• 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: 11.1295 ± 0.0009 Å
• b: 10.5003 ± 0.0009 Å
• c: 24.1594 ± 0.0018 Å
• α: 90°
• β: 94.137 ± 0.002°
• γ: 90°
• Cell volume: 2816 ± 0.4 ų
• Cell temperature: 118 ± 2 K
• Ambient diffraction temperature: 118 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No