Information card for entry 7132447

Structure parameters

• Formula: C18 H13 Cl2 N O3
• Calculated formula: C18 H13 Cl2 N O3
• SMILES: Clc1cc2c(=O)[nH]c(cc2c(Cl)c1)CC(=O)OCc1ccccc1
• 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: 30.7988 ± 0.0015 Å
• b: 4.6614 ± 0.0003 Å
• c: 22.7529 ± 0.0015 Å
• α: 90°
• β: 94.524 ± 0.005°
• γ: 90°
• Cell volume: 3256.4 ± 0.3 ų
• Cell temperature: 150 ± 0.16 K
• Ambient diffraction temperature: 150 ± 0.16 K
• Number of distinct elements: 5
• 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: 0.0481
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No