Information card for entry 4130852

Structure parameters

• Formula: C14 H15 Cl N2 O3
• Calculated formula: C14 H15 Cl N2 O3
• SMILES: C(=O)(Nc1ccc2c(ccc(c2)Cl)n1=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: 6.9147 ± 0.0002 Å
• b: 7.9421 ± 0.0003 Å
• c: 13.3691 ± 0.0004 Å
• α: 97.113 ± 0.002°
• β: 101.828 ± 0.002°
• γ: 99.78 ± 0.002°
• Cell volume: 698.52 ± 0.04 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: 0.0334
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No