Information card for entry 4107298

Structure parameters

• Formula: C26 H25 N O4 S
• Calculated formula: C26 H25 N O4 S
• SMILES: C1(=O)[C@@H]2[C@](C[C@H]([C@H]2C)c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccc(cc1)OC
• Title of publication: Enantioselective, NHC-Catalyzed Bicyclo-β-Lactam Formation via Direct Annulations of Enals and Unsaturated N-Sulfonyl Ketimines
• Authors of publication: Ming He; Jeffrey W. Bode
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 418 - 419
• a: 10.549 ± 0.002 Å
• b: 11.907 ± 0.003 Å
• c: 36.842 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4627.6 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1073
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 0.856
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No