Information card for entry 4022949

Structure parameters

• Formula: C14 H9 Cl F2 O2 S
• Calculated formula: C14 H9 Cl F2 O2 S
• SMILES: c1c(c(ccc1F)F)C(=C)S(=O)(=O)c1ccc(cc1)Cl
• Title of publication: A Practical Synthesis of a γ-Secretase Inhibitor
• Authors of publication: Jeremy P. Scott; David R. Lieberman; Olivier M. Beureux; Karel M. J. Brands; Antony J. Davies; Andrew W. Gibson; Deborah C. Hammond; Chris J. McWilliams; Gavin W. Stewart; Robert D. Wilson; Ulf-H. Dolling
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 4149 - 4155
• a: 7.057 ± 0.005 Å
• b: 7.913 ± 0.005 Å
• c: 13.254 ± 0.009 Å
• α: 98.052 ± 0.011°
• β: 94.34 ± 0.011°
• γ: 108.759 ± 0.011°
• Cell volume: 688.1 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No