Information card for entry 7124057

Structure parameters

• Chemical name: (2S*,3R*,3aS*,6S*,11aR*)-8,10-dioxo-2,9-diphenyl-3,3a,6,8,9,10-hexahydro-2H-6,11a-ethenothieno[2,3-c][1,2,4]triazolo[1,2-a][1,2]diazepine-3-carbaldehyde
• Formula: C24 H19 N3 O3 S
• Calculated formula: C24 H19 N3 O3 S
• Title of publication: Inverting the reactivity of troponoid system in the enantioselective higher-order cycloaddition
• Authors of publication: Frankowski, Sebastian; Skrzynska, Anna; Albrecht, Lukasz
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 10.2822 ± 0.0001 Å
• b: 14.2079 ± 0.0001 Å
• c: 27.667 ± 0.0001 Å
• α: 90°
• β: 100.257 ± 0.001°
• γ: 90°
• Cell volume: 3977.24 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0336
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No