Information card for entry 1506480

Structure parameters

• Formula: C20 H23 N O6 S
• Calculated formula: C20 H23 N O6 S
• SMILES: S(=O)(=O)(c1ccc(C)cc1)C(C(=O)OCC)C(=O)NCc1ccc(OC)cc1
• Title of publication: An unexpected two-group migration involving a sulfonynamide to nitrile rearrangement. Mechanistic studies of a thermal N ‒> C tosyl rearrangement.
• Authors of publication: Bendikov, Michael; Duong, Hieu M.; Bolanos, Eduardo; Wudl, Fred
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 5
• Pages of publication: 783 - 786
• a: 10.24 ± 0.0007 Å
• b: 9.3818 ± 0.0007 Å
• c: 21.2499 ± 0.0015 Å
• α: 90°
• β: 97.066 ± 0.001°
• γ: 90°
• Cell volume: 2026 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0465
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No