Information card for entry 7131607

Structure parameters

• Formula: C16 H14 Br2 F6 N2 O3
• Calculated formula: C16 H14 Br2 F6 N2 O3
• SMILES: Brc1cc2c(N[C@]3(N(OC)C(=O)CC[C@@]23OC(C(F)(F)F)C(F)(F)F)C)c(Br)c1.Brc1cc2c(N[C@@]3(N(OC)C(=O)CC[C@]23OC(C(F)(F)F)C(F)(F)F)C)c(Br)c1
• Title of publication: NBS-induced intramolecular annulation reactions for the divergent synthesis of fused- and spirocyclic indolines.
• Authors of publication: Luo, Xian; Xu, Meng-Meng; Xu, Xiao-Ping; Ji, Shun-Jun
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 43
• Pages of publication: 6576 - 6579
• a: 8.5935 ± 0.0008 Å
• b: 10.4364 ± 0.0009 Å
• c: 10.8779 ± 0.0009 Å
• α: 90°
• β: 94.61 ± 0.003°
• γ: 90°
• Cell volume: 972.43 ± 0.15 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No