Information card for entry 1563354

Structure parameters

• Formula: C24 H23 N O2 S2
• Calculated formula: C24 H23 N O2 S2
• SMILES: S(=O)(=O)(n1cc2c(c1)C(=C1CCC[C@@H]21)c1ccc(SC)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: 5.2479 ± 0.00004 Å
• b: 18.15502 ± 0.00012 Å
• c: 21.35505 ± 0.00016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2034.62 ± 0.03 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• 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: 0.0286
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No