Information card for entry 1506174

Structure parameters

• Formula: C13 H18 N2 O5 S2
• Calculated formula: C13 H18 N2 O5 S2
• SMILES: S(=O)(=O)(N1[C@H]2NS(=O)(=O)OC[C@@H]1CCC2)c1ccc(cc1)C.S(=O)(=O)(N1[C@@H]2NS(=O)(=O)OC[C@H]1CCC2)c1ccc(cc1)C
• 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: 15.5689 ± 0.0003 Å
• b: 11.3899 ± 0.0002 Å
• c: 17.4891 ± 0.0004 Å
• α: 90°
• β: 96.7179 ± 0.0011°
• γ: 90°
• Cell volume: 3080.02 ± 0.11 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No