Information card for entry 4034239

Structure parameters

• Formula: C30 H23 Cl N2 O6 S
• Calculated formula: C30 H23 Cl N2 O6 S
• SMILES: c1(cccc2c1[C@H]1[C@@]([C@H](c3c(cccc3)N1S(=O)(=O)c1ccc(cc1)C)CC(=O)c1ccccc1)(N(=O)=O)O2)Cl
• Title of publication: Organocatalyzed Asymmetric Dearomative Aza-Michael/Michael Addition Cascade of 2-Nitrobenzofurans and 2-Nitrobenzothiophenes with 2-Aminochalcones.
• Authors of publication: Zhou, Xiao-Jian; Zhao, Jian-Qiang; Chen, Xin-Meng; Zhuo, Jun-Rui; Zhang, Yan-Ping; Chen, Yong-Zheng; Zhang, Xiao-Mei; Xu, Xiao-Ying; Yuan, Wei-Cheng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 7
• Pages of publication: 4381 - 4391
• a: 20.2062 ± 0.0003 Å
• b: 13.294 ± 0.0002 Å
• c: 10.06784 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2704.44 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No