Information card for entry 4518411

Structure parameters

• Formula: C27 H30 N2 O5 S2
• Calculated formula: C27 H30 N2 O5 S2
• SMILES: S(=O)(=O)(N1C(=O)[C@@H]([C@H](NS(=O)(=O)C(C)(C)C)c2c1cc(cc2)C)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N1C(=O)[C@H]([C@@H](NS(=O)(=O)C(C)(C)C)c2c1cc(cc2)C)c1ccccc1)c1ccc(cc1)C
• 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: 9.172 ± 0.003 Å
• b: 11.675 ± 0.003 Å
• c: 12.09 ± 0.004 Å
• α: 91.099 ± 0.005°
• β: 93.667 ± 0.005°
• γ: 105.21 ± 0.005°
• Cell volume: 1245.9 ± 0.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1021
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.165
• Weighted residual factors for all reflections included in the refinement: 0.1801
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No