Information card for entry 7133770

Structure parameters

• Formula: C19 H17 N O2 S
• Calculated formula: C19 H17 N O2 S
• Title of publication: External photocatalyst-free photocycloaddition between triplet vinylnitrenes with 1,3-biradical character and activated olefins under 420 nm LEDs.
• Authors of publication: Malo, Sidhartha; Santra, Supriyo; Saha, Jayanta; Ghosh, Debashree; Das, Indrajit
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 86
• Pages of publication: 12545 - 12548
• a: 8.7535 ± 0.0009 Å
• b: 9.7512 ± 0.001 Å
• c: 11.0588 ± 0.0012 Å
• α: 108.448 ± 0.004°
• β: 99.312 ± 0.004°
• γ: 107.231 ± 0.003°
• Cell volume: 820.53 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0447
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No