Information card for entry 1573780

Structure parameters

• Formula: C17 H18 N2 O2 S
• Calculated formula: C17 H18 N2 O2 S
• SMILES: S([C@]1(C[C@](C1)(c1nccnc1)c1ccccc1)C(=O)OC)C
• 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: 6.0084 ± 0.0001 Å
• b: 9.2515 ± 0.0002 Å
• c: 15.0308 ± 0.0003 Å
• α: 102.542 ± 0.001°
• β: 99.903 ± 0.001°
• γ: 102.191 ± 0.001°
• Cell volume: 776.13 ± 0.03 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0377
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No