Information card for entry 7150826

Structure parameters

• Formula: C22 H28 N2 O5 S
• Calculated formula: C22 H28 N2 O5 S
• SMILES: [C@@H]([C@H](NS(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)OC)(C(=O)N1CCOCC1)C.[C@H]([C@@H](NS(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)OC)(C(=O)N1CCOCC1)C
• Title of publication: Cobalt-catalyzed reductive Mannich reactions of 4-acryloylmorpholine with N-tosyl aldimines
• Authors of publication: Prieto, Oscar; Lam, Hon Wai
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 55 - 57
• a: 22.1667 ± 0.0013 Å
• b: 25.5085 ± 0.0013 Å
• c: 7.5733 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4282.2 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for all reflections: 0.0867
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9294
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No