Information card for entry 7128499

Structure parameters

• Formula: C15 H8 Br N O
• Calculated formula: C15 H8 Br N O
• SMILES: Brc1ccc2c(n3c4c(cccc4)cc3C2=O)c1
• Title of publication: Cp*Co(III)-Catalyzed C−H Amination/Annulation Cascade of Sulfoxonium Ylides with Anthranils for the Synthesis of Indoloindolones
• Authors of publication: Aher, Yogesh N.; Pawar, Amit B.
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 5.063 ± 0.0007 Å
• b: 6.0703 ± 0.0011 Å
• c: 36.335 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1116.7 ± 0.3 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No