Information card for entry 1506172

Structure parameters

• Formula: C13 H20 N2 O5 S2
• Calculated formula: C13 H20 N2 O5 S2
• SMILES: S(=O)(=O)(N1C(CCCC1)COS(=O)(=O)N)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: 8.536 ± 0.0002 Å
• b: 9.6894 ± 0.0003 Å
• c: 10.5913 ± 0.0003 Å
• α: 79.31 ± 0.002°
• β: 68.379 ± 0.002°
• γ: 79.786 ± 0.002°
• Cell volume: 794.51 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0502
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1041
• 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