Information card for entry 1567711

Structure parameters

• Formula: C34 H14 B F15 N2 O
• Calculated formula: C34 H14 B F15 N2 O
• SMILES: Fc1c(c(F)c(F)c(F)c1F)[B]([O]=C(Nc1ccccc1)c1c2c(n(c1)C)cccc2)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Chemo- and regio-selective amidation of indoles with isocyanates using borane Lewis acids
• Authors of publication: Dasgupta, Ayan; Guerzoni, Michael G.; Alotaibi, Nusaybah; van Ingen, Yara; Farshadfar, Kaveh; Richards, Emma; Ariafard, Alireza; Melen, Rebecca L.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 19
• Pages of publication: 5982 - 5990
• a: 7.9694 ± 0.0004 Å
• b: 12.4723 ± 0.0008 Å
• c: 15.5816 ± 0.0008 Å
• α: 78.311 ± 0.005°
• β: 86.618 ± 0.004°
• γ: 79.065 ± 0.004°
• Cell volume: 1488.76 ± 0.15 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No