Information card for entry 1506481

Structure parameters

• Formula: C20 H21 N O5 S
• Calculated formula: C20 H21 N O5 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)C(Cc1ccc(OC)cc1)(C(=O)OCC)C#N
• 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: 17.026 ± 0.003 Å
• b: 8.4434 ± 0.0014 Å
• c: 14.299 ± 0.002 Å
• α: 90°
• β: 104.242 ± 0.003°
• γ: 90°
• Cell volume: 1992.4 ± 0.6 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: 0.1371
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 0.821
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No