Information card for entry 4122199

Structure parameters

• Formula: C24 H29 N O2 S
• Calculated formula: C24 H29 N O2 S
• SMILES: S(=O)(=O)(n1c([C@H]([C@H](C(C)(C)C)C)c2ccccc2)ccc1)c1ccc(cc1)C.S(=O)(=O)(n1c([C@@H]([C@@H](C(C)(C)C)C)c2ccccc2)ccc1)c1ccc(cc1)C
• Title of publication: High facial diastereoselectivity in intra- and intermolecular reactions of chiral benzylic cations.
• Authors of publication: Mühlthau, Friedrich; Schuster, Oliver; Bach, Thorsten
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Journal issue: 26
• Pages of publication: 9348 - 9349
• a: 10.2723 ± 0.0001 Å
• b: 10.7498 ± 0.0002 Å
• c: 11.1337 ± 0.0002 Å
• α: 90.7169 ± 0.0007°
• β: 109.417 ± 0.0007°
• γ: 112.276 ± 0.0008°
• Cell volume: 1059.37 ± 0.03 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No