Information card for entry 4033251

Structure parameters

• Formula: C25 H24 N2 O10 S
• Calculated formula: C25 H24 N2 O10 S
• SMILES: S(=O)(=O)(N1[C@H]2[C@](C[C@@H]([C@@]2(N(=O)=O)c2c(cccc12)C(=O)OC)C=C)(C(=O)OC)C(=O)O)c1ccc(cc1)C.S(=O)(=O)(N1[C@@H]2[C@@](C[C@H]([C@]2(N(=O)=O)c2c(cccc12)C(=O)OC)C=C)(C(=O)OC)C(=O)O)c1ccc(cc1)C
• Title of publication: Pd-Catalyzed Dearomative [3 + 2] Cycloaddition of 3-Nitroindoles with 2-Vinylcyclopropane-1,1-dicarboxylates.
• Authors of publication: Gee, Yi Sing; Rivinoja, Daniel J.; Wales, Steven M.; Gardiner, Michael G.; Ryan, John H.; Hyland, Christopher J. T.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 24
• Pages of publication: 13517 - 13529
• a: 8.5498 ± 0.0019 Å
• b: 9.5122 ± 0.0013 Å
• c: 16.619 ± 0.002 Å
• α: 95.944 ± 0.01°
• β: 100.27 ± 0.012°
• γ: 107.515 ± 0.014°
• Cell volume: 1250.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1576
• Weighted residual factors for all reflections included in the refinement: 0.1637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0466
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No