Information card for entry 4518413

Structure parameters

• Formula: C27 H30 Cl2 N2 O4 S2
• Calculated formula: C27 H30 Cl2 N2 O4 S2
• SMILES: S(=O)(N[C@H]1c2c(N(S(=O)(=O)c3ccc(cc3)C)C(=O)[C@@H]1c1ccccc1)cccc2)C(C)(C)C.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: 9.35619 ± 0.00004 Å
• b: 16.99 ± 0.00007 Å
• c: 17.21824 ± 0.00008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2737.04 ± 0.02 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0684
• 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