Information card for entry 4035772

Structure parameters

• Chemical name: vbchem255_a
• Formula: C27 H20 F N O5 S2
• Calculated formula: C27 H20 F N O5 S2
• SMILES: S(=O)(=O)(N(S(=O)(=O)c1ccccc1)C(=C\C(=O)c1ccc(F)cc1)\c1ccccc1)c1ccccc1
• Title of publication: Divergent Synthesis of Allenylsulfonamide and Enaminonesulfonamide via In(III)-Catalyzed Couplings of Propargylamine and N-Fluorobenzenesulfonimide.
• Authors of publication: Samanta, Sadhanendu; Hajra, Alakananda
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 21
• Pages of publication: 13157 - 13165
• a: 8.3559 ± 0.0007 Å
• b: 23.62 ± 0.002 Å
• c: 12.4025 ± 0.001 Å
• α: 90°
• β: 100.823 ± 0.004°
• γ: 90°
• Cell volume: 2404.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0978
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.1931
• Weighted residual factors for all reflections included in the refinement: 0.2133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.406
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No