Information card for entry 4121474

Structure parameters

• Formula: C23 H30 N2 O5 S
• Calculated formula: C23 H30 N2 O5 S
• SMILES: N(=C\1CC[C@@]2(CC[C@H]3[C@H](C)C(=O)O[C@@H]3C2=C1CNS(=O)(=O)c1ccc(cc1)C)C)/OC
• 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: 9.0914 ± 0.0004 Å
• b: 10.2457 ± 0.0005 Å
• c: 11.6359 ± 0.0006 Å
• α: 90°
• β: 92.762 ± 0.003°
• γ: 90°
• Cell volume: 1082.6 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1515
• Goodness-of-fit parameter for all reflections included in the refinement: 0.761
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No