Information card for entry 4121472

Structure parameters

• Formula: C38 H60 N2 O3 S
• Calculated formula: C38 H60 N2 O3 S
• SMILES: C\1(=N\OC)[C@@]([C@@H]2CCC3=C(CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCCC(C)C)C)C)[C@]2(CC1)C)(C)CNS(=O)(=O)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: 6.062 ± 0.0005 Å
• b: 12.0849 ± 0.001 Å
• c: 48.626 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3562.3 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1638
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1749
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No