Information card for entry 7118917

Structure parameters

• Formula: C16 H13 F3 N2 O
• Calculated formula: C16 H13 F3 N2 O
• SMILES: FC(F)(F)c1cc2c(N[C@]3(N)c4c(O[C@]23C)cccc4)cc1.FC(F)(F)c1cc2c(N[C@@]3(N)c4c(O[C@@]23C)cccc4)cc1
• Title of publication: Synthesis of benzofuro[3,2-b]indoline amines via deamination-interrupted Fischer indolization and their unexpected reactivity towards nucleophiles.
• Authors of publication: Tomakinian, Terry; Guillot, Régis; Kouklovsky, Cyrille; Vincent, Guillaume
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 31
• Pages of publication: 5443 - 5446
• a: 5.4475 ± 0.0004 Å
• b: 12.1951 ± 0.0011 Å
• c: 12.2971 ± 0.001 Å
• α: 114.682 ± 0.002°
• β: 98.556 ± 0.002°
• γ: 98.672 ± 0.002°
• Cell volume: 713.13 ± 0.1 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0627
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No