Information card for entry 1567713

Structure parameters

• Formula: C36 H17 B Br Cl4 F10 N3 O2
• Calculated formula: C36 H17 B Br Cl3.99995 F10 N3 O2
• 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: 12.7275 ± 0.0004 Å
• b: 16.2624 ± 0.0004 Å
• c: 19.5564 ± 0.0006 Å
• α: 69.141 ± 0.003°
• β: 77.001 ± 0.003°
• γ: 87.734 ± 0.002°
• Cell volume: 3681.9 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1632
• Weighted residual factors for all reflections included in the refinement: 0.1792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No