Information card for entry 1502094

Structure parameters

• Formula: C28 H25 N O2 S
• Calculated formula: C28 H25 N O2 S
• SMILES: c1cccc2c1[C@H](c1ccc(C)cc1)N([C@H]2c1ccccc1)S(=O)(=O)c1ccc(C)cc1.c1cccc2c1[C@@H](c1ccc(C)cc1)N([C@@H]2c1ccccc1)S(=O)(=O)c1ccc(C)cc1
• Title of publication: Copper-catalyzed benzylic C-H oxygenation under an oxygen atmosphere via N-H imines as an intramolecular directing group.
• Authors of publication: Zhang, Line; Ang, Gim Yean; Chiba, Shunsuke
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 1622 - 1625
• a: 9.3002 ± 0.0004 Å
• b: 12.6601 ± 0.0005 Å
• c: 18.6031 ± 0.0009 Å
• α: 90°
• β: 92.463 ± 0.002°
• γ: 90°
• Cell volume: 2188.33 ± 0.17 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0949
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1609
• Weighted residual factors for all reflections included in the refinement: 0.1952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No