Information card for entry 1573781

Structure parameters

• Formula: C17 H18 N2 O2 S
• Calculated formula: C17 H18 N2 O2 S
• Title of publication: Mechanistic insights into the regiodivergent insertion of bicyclo[1.1.0]butanes towards carbocycle-tethered N-heteroarenes.
• Authors of publication: Erchinger, Johannes E.; Lenz, Madina; Mukherjee, Poulami; Li, Yan-Bo; Suresh, Adhya; Daniliuc, Constantin G.; Gutierrez, Osvaldo; Glorius, Frank
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 9
• Pages of publication: 4006 - 4013
• a: 5.7579 ± 0.0001 Å
• b: 16.2633 ± 0.0004 Å
• c: 16.7223 ± 0.0004 Å
• α: 90°
• β: 95.874 ± 0.001°
• γ: 90°
• Cell volume: 1557.7 ± 0.06 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No