Information card for entry 4022950

Structure parameters

• Common name: jrc0831n
• Formula: C18 H15 Cl F2 O3 S
• Calculated formula: C18 H15 Cl F2 O3 S
• SMILES: Clc1ccc(S(=O)(=O)C2(c3c(F)ccc(F)c3)CCC(=O)CC2)cc1
• 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: 15.45 ± 0.01 Å
• b: 10.49 ± 0.007 Å
• c: 10.828 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1755 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No