Information card for entry 4037433

Structure parameters

• Formula: C24 H21 N O3 S
• Calculated formula: C24 H21 N O3 S
• Title of publication: Ruthenium-Catalyzed [3 + 2] Cycloaddition of 2H-Azirines with Alkynes: Access to Polysubstituted Pyrroles.
• Authors of publication: Li, Tengfei; Yan, Hao; Li, Xincheng; Wang, Chunxiang; Wan, Boshun
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 23
• Pages of publication: 12031 - 12037
• a: 21.8061 ± 0.0011 Å
• b: 21.8061 ± 0.0011 Å
• c: 18.3306 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8716.3 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1293
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.2327
• Weighted residual factors for all reflections included in the refinement: 0.2829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No