Information card for entry 1516774

Structure parameters

• Formula: C23 H23 Cl F6 N4 O5 S2
• Calculated formula: C23 H23 Cl F6 N4 O5 S2
• SMILES: Clc1ccc(C(O)c2[n+](nn3CCCc23)c2c(cc(cc2C)C)C)cc1.S(=O)(=O)(N=S([O-])(=O)C(F)(F)F)C(F)(F)F
• Title of publication: Oxidative Esterification of Aldehydes Using Mesoionic 1,2,3-Triazolyl Carbene Organocatalysts.
• Authors of publication: Berry, Matthew T.; Castrejon, Disnay; Hein, Jason E.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 14
• Pages of publication: 3676
• a: 8.7957 ± 0.0004 Å
• b: 24.5476 ± 0.0011 Å
• c: 12.65 ± 0.0005 Å
• α: 90°
• β: 96.1755 ± 0.0016°
• γ: 90°
• Cell volume: 2715.5 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• 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: 0.0476
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No