Information card for entry 7132448

Structure parameters

• Formula: C20 H15 Br N2 O3
• Calculated formula: C20 H15 Br N2 O3
• SMILES: Brc1ccc2c(n3c(c2)c(c[nH]c3=O)CC(=O)OCc2ccccc2)c1
• Title of publication: Cp*Rh(III)-catalyzed regioselective cyclization of aromatic amides with allenes.
• Authors of publication: Liu, Jing; Liu, Deng-Yin; Yang, Qian; Zeng, Yao-Fu; Wang, Xiao-Li; Wang, Peng-Fei; Ruan, Yu-Jun; Wen, Miao-Miao; Zhang, Shang-Shi; Du, Li-da; Liu, Xu-Ge
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 5
• Pages of publication: 598 - 601
• a: 5.3629 ± 0.0004 Å
• b: 17.7232 ± 0.0015 Å
• c: 18.1847 ± 0.0018 Å
• α: 90°
• β: 94.638 ± 0.008°
• γ: 90°
• Cell volume: 1722.8 ± 0.3 ų
• Cell temperature: 150 ± 0.18 K
• Ambient diffraction temperature: 150 ± 0.18 K
• Number of distinct elements: 5
• 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: 0.1268
• Residual factor for significantly intense reflections: 0.0913
• Weighted residual factors for significantly intense reflections: 0.2469
• Weighted residual factors for all reflections included in the refinement: 0.2834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No