Information card for entry 4021629

Structure parameters

• Formula: C23 H24 F5 N O4 S2
• Calculated formula: C23 H24 F5 N O4 S2
• SMILES: C(c1ccc(cc1)S(=O)(=O)[C@]1(c2cc(ccc2F)F)C[C@H]2[C@@H](CC1)NS(=O)(=O)[C@@H](C2)CC)(F)(F)F
• Title of publication: Practical Asymmetric Synthesis of a γ-Secretase Inhibitor Exploiting Substrate-Controlled Intramolecular Nitrile Oxide-Olefin Cycloaddition
• Authors of publication: Jeremy P. Scott; Steven F. Oliver; Karel M. J. Brands; Sarah E. Brewer; Antony J. Davies; Andrew D. Gibb; David Hands; Stephen P. Keen; Faye J. Sheen; Robert A. Reamer; Robert D. Wilson; Ulf-H. Dolling
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 3086 - 3092
• a: 11.4564 ± 0.0004 Å
• b: 11.4564 ± 0.0004 Å
• c: 16.2373 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1845.61 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No