Information card for entry 4515761

Structure parameters

• Formula: C42 H60 Br2 F9 N4 O16 S3 Tm
• Calculated formula: C42 H60 Br2 F9 N4 O16 S3 Tm
• Title of publication: Catalytic Asymmetric Chemodivergent C2 Alkylation and [3 + 2]-Cycloaddition of 3-Methylindoles with Aziridines
• Authors of publication: Xu, Yali; Chang, Fenzhen; Cao, Weidi; Liu, Xiaohua; Feng, Xiaoming
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 11
• Pages of publication: 10261
• a: 9.458 ± 0.003 Å
• b: 25.399 ± 0.008 Å
• c: 11.67 ± 0.004 Å
• α: 90°
• β: 93.281 ± 0.012°
• γ: 90°
• Cell volume: 2798.8 ± 1.6 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.118
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.1882
• Weighted residual factors for all reflections included in the refinement: 0.2152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No