Information card for entry 7134840

Structure parameters

• Chemical name: (3R,3aR,6R,11aS)-3-benzyl-9-phenyl-3a,6-dihydro-8H-6,11a-ethenothieno[2,3-c][1,2,4]triazolo[1,2-a][1,2]diazepine-2,8,10(3H,9H)-trione
• Formula: C24 H19 N3 O3 S
• Calculated formula: C24 H19 N3 O3 S
• Title of publication: Divergent hetero-[8+<i>n</i>] higher order cycloadditions of tropothione and enals catalyzed by <i>N</i>-heterocyclic carbenes.
• Authors of publication: Dybowska, Joanna; Przydacz, Artur; Olczyk, Weronika; Sieroń, Lesław; Skrzyńska, Anna; Albrecht, Łukasz
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 65
• Pages of publication: 12119 - 12122
• a: 9.1403 ± 0.0001 Å
• b: 9.6457 ± 0.0001 Å
• c: 11.8785 ± 0.0002 Å
• α: 102.168 ± 0.001°
• β: 101.295 ± 0.001°
• γ: 90.935 ± 0.001°
• Cell volume: 1002.09 ± 0.02 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0259
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No