Information card for entry 1555158

Structure parameters

• Formula: C7 H3 Cl2 N2
• Calculated formula: C7 H4 Cl2 N2
• SMILES: Clc1n2c(nc1Cl)cccc2
• Title of publication: Transition-Metal-Free Tandem Chlorocyclization of Amines with Carboxylic Acids: Access to Chloroimidazo[1,2-α]pyridines.
• Authors of publication: Xiao, Xinsheng; Xie, Ying; Bai, Siyi; Deng, Yuanfu; Jiang, Huanfeng; Zeng, Wei
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 16
• Pages of publication: 3998 - 4001
• a: 11.4945 ± 0.0005 Å
• b: 7.5152 ± 0.0004 Å
• c: 17.4299 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1505.66 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No