Information card for entry 4515762

Structure parameters

• Formula: C36 H36 N2 O6 S
• Calculated formula: C36 H36 N2 O6 S
• SMILES: S(=O)(=O)(N1C(C(=O)OCC)([C@@H]2N(c3c([C@@]2([C@@H]1c1ccccc1)C)cccc3)Cc1ccccc1)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: 9.3322 ± 0.0003 Å
• b: 18.7754 ± 0.0005 Å
• c: 9.4931 ± 0.0003 Å
• α: 90°
• β: 107.649 ± 0.003°
• γ: 90°
• Cell volume: 1585.05 ± 0.09 ų
• Cell temperature: 296.31 ± 0.1 K
• Ambient diffraction temperature: 296.31 ± 0.1 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: 0.0515
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No