Information card for entry 4123872

Structure parameters

• Formula: C14 H18 Cl N O
• Calculated formula: C14 H18 Cl N O
• SMILES: Clc1ccc(cc1)/C=C(/C)C(=O)NC(C)(C)C
• Title of publication: Cp*Ir(III)-Catalyzed Mild and Broad C-H Arylation of Arenes and Alkenes with Aryldiazonium Salts Leading to the External Oxidant-Free Approach.
• Authors of publication: Shin, Kwangmin; Park, Sung-Woo; Chang, Sukbok
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 26
• Pages of publication: 8584 - 8592
• a: 17.401 ± 0.003 Å
• b: 8.647 ± 0.0017 Å
• c: 9.4509 ± 0.0018 Å
• α: 90°
• β: 100.955 ± 0.003°
• γ: 90°
• Cell volume: 1396.1 ± 0.5 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: 0.0477
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No