Information card for entry 4515760

Structure parameters

• Formula: C30 H31 N2 O6 S
• Calculated formula: C30 H32 N2 O6 S
• SMILES: S(=O)(=O)(N([C@H](c1[nH]c2ccccc2c1C)c1ccc(C)cc1)C(C(=O)OCC)C(=O)OCC)c1ccccc1
• 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: 13.9107 ± 0.0009 Å
• b: 13.9185 ± 0.0008 Å
• c: 15.4002 ± 0.001 Å
• α: 90°
• β: 109.507 ± 0.004°
• γ: 90°
• Cell volume: 2810.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No