Information card for entry 4023965

Structure parameters

• Common name: jrc2681n
• Formula: C21 H20 Cl F2 O2 S
• Calculated formula: C21 H20 Cl F2 O2 S
• SMILES: c1cc(ccc1SC1(c2cc(ccc2F)F)CCC(CC1)CCC(=O)O)Cl
• 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: 6.7635 ± 0.0011 Å
• b: 7.3462 ± 0.0012 Å
• c: 20.098 ± 0.003 Å
• α: 94.91 ± 0.002°
• β: 90.027 ± 0.002°
• γ: 100.399 ± 0.002°
• Cell volume: 978.5 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0836
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No