Information card for entry 7150825

Structure parameters

• Formula: C18 H22 N2 O4 S2
• Calculated formula: C18 H22 N2 O4 S2
• SMILES: s1cccc1S(=O)(=O)N[C@@H]([C@@H](C)C(=O)N1CCOCC1)c1ccccc1.s1cccc1S(=O)(=O)N[C@H]([C@H](C)C(=O)N1CCOCC1)c1ccccc1
• 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: 5.9601 ± 0.0001 Å
• b: 9.7146 ± 0.0002 Å
• c: 16.6249 ± 0.0003 Å
• α: 100.634 ± 0.001°
• β: 100.386 ± 0.001°
• γ: 99.836 ± 0.001°
• Cell volume: 909.57 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for all reflections: 0.1019
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9635
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No