Information card for entry 7106007

Structure parameters

• Formula: C33 H31 N O5 S
• Calculated formula: C33 H31 N O5 S
• Title of publication: Enantioselective [4+2] cycloaddition of ketenes and 1-azadienes catalyzed by N-heterocyclic carbenes
• Authors of publication: Teng-Yue Jian; Pan-Lin Shao; Song Ye
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 2381
• a: 9.047 ± 0.002 Å
• b: 23.865 ± 0.006 Å
• c: 12.926 ± 0.003 Å
• α: 90°
• β: 100.916 ± 0.004°
• γ: 90°
• Cell volume: 2740.3 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.093
• Residual factor for significantly intense reflections: 0.0827
• Weighted residual factors for significantly intense reflections: 0.1548
• Weighted residual factors for all reflections included in the refinement: 0.1595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.249
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No