Information card for entry 1571634

Structure parameters

• Formula: C30 H24 F N O3 S
• Calculated formula: C30 H24 F N O3 S
• Title of publication: α-Phenylthioaldehydes for the effective generation of acyl azolium and azolium enolate intermediates.
• Authors of publication: Ewing, Paul M. D. A.; Majhi, Pankaj Kumar; Prentice, Callum; Young, Claire M.; van Rees, Karlotta; Arnold, Polly L.; Zysman-Colman, Eli; Smith, Andrew D.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 24
• Pages of publication: 9369 - 9375
• a: 7.4071 ± 0.0001 Å
• b: 15.896 ± 0.0001 Å
• c: 21.0437 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2477.75 ± 0.04 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 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: 0.0458
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No