Information card for entry 1566045

Structure parameters

• Formula: C26 H22 F3 N O2 S
• Calculated formula: C26 H22 F3 N O2 S
• SMILES: S(=O)(=O)(N1c2c(C(=CC1(/C=C/c1ccc(c3ccccc3)cc1)C)C)cccc2)C(F)(F)F
• Title of publication: Rh(III)-Catalyzed [5+1] Annulation of 2-Alkenylanilides and 2-Alkenylphenols with Allenyl Acetates
• Authors of publication: Volla, Chandra; Singh, Anurag; Shukla, Rahul Kumar
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 7.4436 ± 0.0003 Å
• b: 16.0587 ± 0.0006 Å
• c: 38.2012 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4566.4 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1039
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1421
• Weighted residual factors for all reflections included in the refinement: 0.1966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No