Information card for entry 4030000

Structure parameters

• Formula: C28 H38 Br N O5 S
• Calculated formula: C28 H38 Br N O5 S
• SMILES: Br[C@@H]1C[C@H](C(=O)O[C@@H]1C[C@H]([C@H](NS(=O)(=O)c1ccc(cc1)C)c1ccc(OC)cc1)C(C)C)C(C)C
• Title of publication: Conception and Evolution of Stereocontrolled Strategies toward Functionalized 8-Aryloctanoic Acids Related to the Total Synthesis of Aliskiren.
• Authors of publication: Hanessian, Stephen; Chénard, Etienne; Guesné, Sébastien; Cusson, Jean-Philippe
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 20
• Pages of publication: 9531 - 9545
• a: 8.2272 ± 0.0004 Å
• b: 18.3055 ± 0.0008 Å
• c: 18.5334 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2791.2 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0281
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No