Information card for entry 4026985

Structure parameters

• Formula: C21 H22 N2 O6 S
• Calculated formula: C21 H22 N2 O6 S
• SMILES: S1(=O)(=O)N2[C@@H](CC(C2)(c2ccccc2)c2ccccc2)[C@H](N1C(=O)OC)C(=O)OC.S1(=O)(=O)N2[C@H](CC(C2)(c2ccccc2)c2ccccc2)[C@@H](N1C(=O)OC)C(=O)OC
• Title of publication: Palladium-Catalyzed Intramolecular Diamination of Acrylic Esters Using Sulfamates as Nitrogen Source
• Authors of publication: Patricia Chávez; Jonathan Kirsch; Jan Streuff; Kilian Muñiz
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 1922 - 1930
• a: 16.9652 ± 0.0008 Å
• b: 11.2859 ± 0.0005 Å
• c: 10.6969 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2048.11 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No