Information card for entry 7129472

Structure parameters

• Formula: C20 H14 Br N O S
• Calculated formula: C20 H14 Br N O S
• Title of publication: Rhodium-catalyzed denitrogenative gem-difunctionalization of pyridotriazoles with thioesters: formal carbene insertion into C(O)–S bonds
• Authors of publication: Gao, Zhe; Jiang, Di; Li, Bin; Wang, Baiquan
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 21.028 ± 0.004 Å
• b: 11.443 ± 0.002 Å
• c: 15.478 ± 0.003 Å
• α: 90°
• β: 113.67 ± 0.03°
• γ: 90°
• Cell volume: 3411 ± 1.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No