Information card for entry 4118737

Structure parameters

• Formula: C19.5 H18 F6 N4 S
• Calculated formula: C19.5 H18 F6 N4 S
• Title of publication: Efficient Medium Ring Size Bromolactonization Using a Sulfur-Based Zwitterionic Organocatalyst
• Authors of publication: Yi An Cheng; Tao Chen; Chong Kiat Tan; Jun Jie Heng; Ying-Yeung Yeung
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 16492 - 16495
• a: 10.0247 ± 0.0018 Å
• b: 14.497 ± 0.003 Å
• c: 28.512 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4143.6 ± 1.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1043
• Residual factor for significantly intense reflections: 0.0794
• Weighted residual factors for significantly intense reflections: 0.1635
• Weighted residual factors for all reflections included in the refinement: 0.1748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No