Information card for entry 4518037

Structure parameters

• Formula: C29 H26 N2 O4 S
• Calculated formula: C29 H26 N2 O4 S
• Title of publication: Cu(I)-Catalyzed Enantioselective [5 + 1] Cycloaddition of N-Aromatic Compounds and Alkynes via Chelating-Assisted 1,2-Dearomative Addition
• Authors of publication: De, Nirupam; Ko, Donguk; Baek, Seung-yeol; Oh, Changjin; Kim, Jiyoung; Baik, Mu-Hyun; Yoo, Eun Jeong
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 10905
• a: 16.6324 ± 0.0008 Å
• b: 12.5786 ± 0.0005 Å
• c: 23.5913 ± 0.0012 Å
• α: 90°
• β: 90.5504 ± 0.0018°
• γ: 90°
• Cell volume: 4935.4 ± 0.4 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No