Information card for entry 4516730

Structure parameters

• Formula: C38.5 H40 F9 N6.5 O2.5 S
• Calculated formula: C38.5 H40 F9 N6.5 O2.5 S
• Title of publication: Organocatalysts Fold To Generate an Active Site Pocket for the Mannich Reaction
• Authors of publication: Neuvonen, Antti J.; Földes, Tamás; Madarász, Ádám; Pápai, Imre; Pihko, Petri M.
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 5
• Pages of publication: 3284
• a: 13.08003 ± 0.00013 Å
• b: 23.3536 ± 0.0003 Å
• c: 26.5956 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8124.05 ± 0.16 ų
• Cell temperature: 123.01 ± 0.1 K
• Ambient diffraction temperature: 123.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No