Information card for entry 4514012

Structure parameters

• Formula: C28 H27 N3 O8 S2
• Calculated formula: C28 H27 N3 O8 S2
• SMILES: S(=O)(=O)(N1C[C@@H]([C@@]2(N(=O)=O)c3c(cccc3N(S(=O)(=O)c3ccc(cc3)C)[C@@H]12)C(=O)OC)C=C)c1ccc(cc1)C.S(=O)(=O)(N1C[C@H]([C@]2(N(=O)=O)c3c(cccc3N(S(=O)(=O)c3ccc(cc3)C)[C@H]12)C(=O)OC)C=C)c1ccc(cc1)C
• Title of publication: The Diastereoselective Synthesis of Pyrroloindolines by Pd-Catalyzed Dearomative Cycloaddition of 1-Tosyl-2-vinylaziridine to 3-Nitroindoles
• Authors of publication: Rivinoja, Daniel J.; Gee, Yi Sing; Gardiner, Michael G.; Ryan, John H.; Hyland, Christopher J. T.
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 2
• Pages of publication: 1053
• a: 16.946 ± 0.003 Å
• b: 13.855 ± 0.003 Å
• c: 12.2464 ± 0.0014 Å
• α: 90°
• β: 100.543 ± 0.011°
• γ: 90°
• Cell volume: 2826.8 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No