Information card for entry 4032191

Structure parameters

• Formula: C40.5 H39 N O5 S
• Calculated formula: C40.5 H39 N O5 S
• SMILES: Cc1ccc(S(=O)(=O)N2c3c([C@@]4([C@@H](c5ccccc5)[C@H]5C6(C[C@@]4(C(=O)OC)C2)C[C@H]2C[C@H](CC5C2)C6)O)cccc3)cc1.CCC(C)CC.Cc1ccc(S(=O)(=O)N2c3c([C@]4([C@H](c5ccccc5)[C@@H]5C6(C[C@]4(C(=O)OC)C2)C[C@@H]2C[C@@H](CC5C2)C6)O)cccc3)cc1
• Title of publication: Cycloalkylation of C(sp(3))-H Bond with Neighboring Carboxylic Acid as Traceless Activating Group.
• Authors of publication: Lv, Leiyang; Li, Zhiping
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 5
• Pages of publication: 2689 - 2702
• a: 15.0129 ± 0.0004 Å
• b: 10.2314 ± 0.0002 Å
• c: 21.1073 ± 0.0006 Å
• α: 90°
• β: 101.85 ± 0.001°
• γ: 90°
• Cell volume: 3173.05 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.0813
• Weighted residual factors for significantly intense reflections: 0.316
• Weighted residual factors for all reflections included in the refinement: 0.3271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.534
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No