Information card for entry 4028621

Structure parameters

• Formula: C19 H17 Cl N2 O
• Calculated formula: C19 H17 Cl N2 O
• SMILES: Clc1ccc(/C=C/c2n(c3ccccc3c2)C(=O)N(C)C)cc1
• Title of publication: Ruthenium-Catalyzed Regioselective C2 Alkenylation of Indoles and Pyrroles via C-H Bond Functionalization
• Authors of publication: Bin Li; Jianfeng Ma; Weijia Xie; Haibin Song; Shansheng Xu; Baiquan Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 9345 - 9353
• a: 9.477 ± 0.004 Å
• b: 8.93 ± 0.004 Å
• c: 19.082 ± 0.008 Å
• α: 90°
• β: 92.506 ± 0.008°
• γ: 90°
• Cell volume: 1613.4 ± 1.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No