Information card for entry 1506173

Structure parameters

• Formula: C16 H24 N2 O5 S2
• Calculated formula: C16 H24 N2 O5 S2
• SMILES: S(=O)(=O)(OC[C@@H]1N(S(=O)(=O)c2ccc(cc2)C)[C@@H](CCC1)CC=C)N.S(=O)(=O)(OC[C@H]1N(S(=O)(=O)c2ccc(cc2)C)[C@H](CCC1)CC=C)N
• Title of publication: New aspects of catalytic intramolecular C-H amination: unexpected formation of a seven-membered ring in nitrogen-containing systems.
• Authors of publication: Toumieux, Sylvestre; Compain, Philippe; Martin, Olivier R.; Selkti, Mohamed
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 20
• Pages of publication: 4493 - 4496
• a: 11.7943 ± 0.0006 Å
• b: 7.8523 ± 0.0002 Å
• c: 20.6581 ± 0.001 Å
• α: 90°
• β: 95.796 ± 0.002°
• γ: 90°
• Cell volume: 1903.42 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0852
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No