Information card for entry 4026984

Structure parameters

• Formula: C21 H22 N2 O6 S
• Calculated formula: C21 H22 N2 O6 S
• SMILES: c1(ccccc1)C1(c2ccccc2)CN2[C@H]([C@H](C(=O)OC)N(C(=O)OC)S2(=O)=O)C1.c1(ccccc1)C1(c2ccccc2)CN2[C@@H]([C@@H](C(=O)OC)N(C(=O)OC)S2(=O)=O)C1
• 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: 15.4444 ± 0.0007 Å
• b: 15.8126 ± 0.0005 Å
• c: 16.7857 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4099.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1272
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No