Information card for entry 4037624

Structure parameters

• Formula: C24 H21 Br N2 O3 S
• Calculated formula: C24 H21 Br N2 O3 S
• SMILES: Brc1ccc(C2(NC(=O)c3c2cccc3)CC(=O)Nc2ccccc2)cc1.S(=O)(C)C
• Title of publication: BF3·OEt2 Catalyzed Vinyl Azides Addition to in situ Generated N-Acyl Iminium Salts: Synthesis of 3-Oxoisoindoline-1-acetamides.
• Authors of publication: Das, Deb K.; Kannaujiya, Vinod Kumar; Sadhu, Milon Mohan; Ray, Sumit Kumar; Singh, Vinod K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 12.066 ± 0.003 Å
• b: 10.127 ± 0.003 Å
• c: 18.528 ± 0.005 Å
• α: 90°
• β: 90.135 ± 0.018°
• γ: 90°
• Cell volume: 2264 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0861
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No