Information card for entry 4121473

Structure parameters

• Formula: C38 H60 N2 O3 S
• Calculated formula: C38 H60 N2 O3 S
• SMILES: S(=O)(=O)(NC[C@@H]1[C@@]2([C@H]([C@@]3(CC[C@@]4([C@@]([C@H]3CC2)(CC[C@@]2([C@H]4CC(C)(CC2)C)C)C)C)C)CC/C1=N\OC)C)c1ccc(cc1)C
• Title of publication: Iridium-Catalyzed Intermolecular Amidation of sp(3) C-H Bonds: Late-Stage Functionalization of an Unactivated Methyl Group.
• Authors of publication: Kang, Taek; Kim, Youngchan; Lee, Donggun; Wang, Zhen; Chang, Sukbok
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 11
• Pages of publication: 4141 - 4144
• a: 7.3922 ± 0.0005 Å
• b: 13.9405 ± 0.0008 Å
• c: 34.054 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3509.3 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1115
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1669
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No