Information card for entry 4023966

Structure parameters

• Formula: C21 H21 Cl F2 O2 S
• Calculated formula: C21 H21 Cl F2 O2 S
• SMILES: C(=O)(CCC1CCC(CC1)(c1cc(ccc1F)F)Sc1ccc(cc1)Cl)O
• Title of publication: A Novel Crystallization-Induced Diastereomeric Transformation Based on a Reversible Carbon-Sulfur Bond Formation. Application to the Synthesis of a γ-Secretase Inhibitor
• Authors of publication: Antony J. Davies; Jeremy P. Scott; Brian C. Bishop; Karel M. J. Brands; Sarah E. Brewer; Jimmy O. DaSilva; Peter G. Dormer; Ulf-H. Dolling; Andrew D. Gibb; Deborah C. Hammond; David R. Lieberman; Michael Palucki; Joseph F. Payack
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 4864 - 4871
• a: 27.617 ± 0.012 Å
• b: 9.77 ± 0.004 Å
• c: 14.938 ± 0.006 Å
• α: 90°
• β: 96.238 ± 0.012°
• γ: 90°
• Cell volume: 4007 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0809
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No