Information card for entry 1515145

Structure parameters

• Formula: C28 H29 N O S
• Calculated formula: C28 H29 N O S
• SMILES: s1c(c(c(c1C(=O)N[C@@H](C)c1ccccc1)c1c(ccc2ccccc12)C(C)C)C)C
• Title of publication: Hindered biaryls by C‒H coupling: bisoxazoline-Pd catalysis leading to enantioselective C‒H coupling
• Authors of publication: Yamaguchi, Kazuya; Yamaguchi, Junichiro; Studer, Armido; Itami, Kenichiro
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 6
• Pages of publication: 2165
• a: 9.357 ± 0.007 Å
• b: 13.439 ± 0.009 Å
• c: 18.66 ± 0.013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2346 ± 3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• 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: 0.136
• Residual factor for significantly intense reflections: 0.1054
• Weighted residual factors for significantly intense reflections: 0.2507
• Weighted residual factors for all reflections included in the refinement: 0.2823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No