Information card for entry 4518038

Structure parameters

• Formula: C30 H27 Cl N2 O5 S
• Calculated formula: C30 H27 Cl N2 O5 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: 9.7732 ± 0.0003 Å
• b: 22.9861 ± 0.0008 Å
• c: 12.4889 ± 0.0004 Å
• α: 90°
• β: 107.777 ± 0.0011°
• γ: 90°
• Cell volume: 2671.64 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0545
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No