Information card for entry 1542394

Structure parameters

• Common name: CI-759.F1
• Formula: C22 H27 N3 O S
• Calculated formula: C22 H27 N3 O S
• SMILES: C1[C@@](C)(c2ccc(cc2)C#N)N(CN1Cc1ccccc1)S(C(C)(C)C)=O
• Title of publication: Asymmetric Synthesis of 1,2-Diamines bearing Tetrasubstituted Centers from Nonstabilized Azomethine Ylides and N-Sulfinylketimines under Brønsted Acid Catalysis.
• Authors of publication: Izquierdo, Cristina; Esteban, Francisco; Ruano, José Luis García; Fraile, Alberto; Alemán, José
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 1
• Pages of publication: 92 - 95
• a: 6.2177 ± 0.0003 Å
• b: 16.6885 ± 0.0007 Å
• c: 41.8862 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4346.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.073
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No