Information card for entry 4123523

Structure parameters

• Formula: C22 H24 N2 O6 S
• Calculated formula: C22 H24 N2 O6 S
• SMILES: S(=O)(=O)(N1CC(=C[C@@H]1CC(C)C)C(=O)OCc1ccccc1)c1ccc(N(=O)=O)cc1
• Title of publication: Use of a New Spirophosphine To Achieve Catalytic Enantioselective [4 + 1] Annulations of Amines with Allenes To Generate Dihydropyrroles
• Authors of publication: Kramer, Søren; Fu, Gregory C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Pages of publication: 150317085953008
• a: 7.7594 ± 0.0004 Å
• b: 8.0085 ± 0.0004 Å
• c: 8.9723 ± 0.0004 Å
• α: 104.122 ± 0.003°
• β: 93.894 ± 0.003°
• γ: 90.639 ± 0.003°
• Cell volume: 539.23 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No