Information card for entry 4130854

Structure parameters

• Formula: C12 H14 N2 O2 S
• Calculated formula: C12 H14 N2 O2 S
• SMILES: C(=O)(Nc1nc2c(cccc2)s1)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: 6.1687 ± 0.0002 Å
• b: 22.867 ± 0.0008 Å
• c: 8.7061 ± 0.0003 Å
• α: 90°
• β: 94.893 ± 0.002°
• γ: 90°
• Cell volume: 1223.6 ± 0.07 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0978
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1621
• Weighted residual factors for all reflections included in the refinement: 0.1746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No