Information card for entry 4121471

Structure parameters

• Formula: C18 H26 N2 O5 S
• Calculated formula: C18 H26 N2 O5 S
• SMILES: S(=O)(=O)(NCC1(/C(=N/OC)CCCC1)C(=O)OCC)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: 9.2259 ± 0.0005 Å
• b: 10.2376 ± 0.0005 Å
• c: 11.1572 ± 0.0006 Å
• α: 69.55 ± 0.003°
• β: 76.935 ± 0.003°
• γ: 84.815 ± 0.003°
• Cell volume: 961.76 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1412
• Weighted residual factors for all reflections included in the refinement: 0.1578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No