Information card for entry 7159809

Structure parameters

• Formula: C51 H38 Br N O2
• Calculated formula: C51 H38 Br N O2
• SMILES: Brc1cc2[C@H]3[C@H]([C@H]4[C@]3(Oc2cc1)C[C@@]1(C4)c2c(N(C1=O)C(c1ccccc1)(c1ccccc1)c1ccccc1)cccc2)c1ccc(cc1)c1ccccc1.Brc1cc2[C@@H]3[C@@H]([C@@H]4[C@@]3(Oc2cc1)C[C@]1(C4)c2c(N(C1=O)C(c1ccccc1)(c1ccccc1)c1ccccc1)cccc2)c1ccc(cc1)c1ccccc1
• Title of publication: Alkene carboamination/oxidative denitrogenation of 3-allyl-3-hydrazinylindolin-2-ones: one-pot entry to spirocyclopropyloxindoles.
• Authors of publication: Manenti, Marco; Villa, Tommaso; Macetti, Giovanni; Silvani, Alessandra
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 10
• Pages of publication: 2124 - 2136
• a: 21.2019 ± 0.0013 Å
• b: 9.5258 ± 0.0005 Å
• c: 24.3433 ± 0.0012 Å
• α: 90°
• β: 105.859 ± 0.006°
• γ: 90°
• Cell volume: 4729.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1506
• Residual factor for significantly intense reflections: 0.0732
• Weighted residual factors for significantly intense reflections: 0.1707
• Weighted residual factors for all reflections included in the refinement: 0.2096
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No