Information card for entry 1563355

Structure parameters

• Formula: C25 H32 N2 O2 S
• Calculated formula: C25 H32 N2 O2 S
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@H](C1)[C@@H]1CCC[C@@H]1[C@@H]2c1ccc(N(C)C)cc1)c1ccc(C)cc1
• Title of publication: Copper-catalyzed asymmetric cyclization of alkenyl diynes: method development and new mechanistic insights
• Authors of publication: Zhu, Xin-Qi; Hong, Pan; Zheng, Yan-Xin; Zhen, Ying-Ying; Hong, Feng-Lin; Lu, Xin; Ye, Long-Wu
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 24.65475 ± 0.00012 Å
• b: 20.81653 ± 0.00009 Å
• c: 8.55464 ± 0.00004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4390.47 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0277
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No