Information card for entry 1547079

Structure parameters

• Common name: AEW-II-133
• Formula: C22 H26 N2 O3 S
• Calculated formula: C22 H26 N2 O3 S
• SMILES: S(=O)(=O)(NC[C@H]([C@H](N)c1ccccc1)c1ccccc1)c1ccc(cc1)C.O
• Title of publication: Diastereoselective and Enantiospecific Synthesis of 1,3-Diamines via 2-Azaallyl Anion Benzylic Ring-Opening of Aziridines.
• Authors of publication: Li, Kangnan; Weber, Alexandria E.; Tseng, Luke; Malcolmson, Steven J.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 16
• Pages of publication: 4239 - 4242
• a: 5.6401 ± 0.0007 Å
• b: 15.5044 ± 0.0018 Å
• c: 23.257 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2033.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No