Information card for entry 4518414

Structure parameters

• Formula: C22.5 H19 Br Cl N O4 S
• Calculated formula: C22.5 H19 Br Cl N O4 S
• SMILES: Brc1ccc2N(S(=O)(=O)c3ccc(cc3)C)C(=O)[C@@H](c3ccccc3)[C@@H](O)c2c1.Brc1cc2[C@@H](O)[C@H](C(=O)N(S(=O)(=O)c3ccc(cc3)C)c2cc1)c1ccccc1.ClCCl
• Title of publication: Regio- and Stereoselective Synthesis of Diverse 3,4-Dihydro-2-quinolones through Catalytic Hydrative Cyclization of Imine- and Carbonyl-Ynamides with Water
• Authors of publication: Zhu, Bo-Han; Zhang, Ying-Qi; Xu, Hao-Jin; Li, Long; Deng, Guo-Cheng; Qian, Peng-Cheng; Deng, Chao; Ye, Long-Wu
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 1706 - 1713
• a: 12.185 ± 0.003 Å
• b: 12.529 ± 0.004 Å
• c: 14.695 ± 0.004 Å
• α: 82.566 ± 0.005°
• β: 83.909 ± 0.005°
• γ: 87.659 ± 0.005°
• Cell volume: 2211.2 ± 1.1 ų
• Cell temperature: 203 K
• Ambient diffraction temperature: 203 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1056
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.2194
• Weighted residual factors for all reflections included in the refinement: 0.2345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No