Information card for entry 1563268

Structure parameters

• Formula: C24 H17 F2 N3 O2 S
• Calculated formula: C24 H17 F2 N3 O2 S
• SMILES: S(=O)(=O)(N1C(=C(C(c2ccccc2)(C1=N)C(F)F)C#N)c1ccccc1)c1ccccc1
• Title of publication: Direct Synthesis of Pentasubstituted Pyrroles and Hexasubstituted Pyrrolines from Propargyl Sulfonylamides and Allenamides
• Authors of publication: Ye, Changqing; Jiao, Yihang; Chiou, Mong-Feng; Li, Yajun; Bao, Hongli
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 27.864 ± 0.004 Å
• b: 9.0235 ± 0.0019 Å
• c: 17.39 ± 0.02 Å
• α: 90°
• β: 94.11 ± 0.04°
• γ: 90°
• Cell volume: 4361 ± 5 ų
• Cell temperature: 292.9 ± 0.11 K
• Ambient diffraction temperature: 292.9 ± 0.11 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No