Information card for entry 4130853

Structure parameters

• Formula: C8 H12 N2 O2 S
• Calculated formula: C8 H12 N2 O2 S
• SMILES: c1(nccs1)NC(=O)OC(C)(C)C
• Title of publication: (NHC)Cu-Catalyzed Mild C-H Amidation of (Hetero)arenes with Deprotectable Carbamates: Scope and Mechanistic Studies.
• Authors of publication: Xie, Weilong; Yoon, Jung Hee; Chang, Sukbok
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 38
• Pages of publication: 12605 - 12614
• a: 10.0597 ± 0.0006 Å
• b: 10.189 ± 0.0005 Å
• c: 19.756 ± 0.0011 Å
• α: 90 ± 0.002°
• β: 95.22 ± 0.002°
• γ: 90 ± 0.002°
• Cell volume: 2016.56 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0632
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1614
• Weighted residual factors for all reflections included in the refinement: 0.1733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.271
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No