Information card for entry 7157763

Structure parameters

• Formula: C16 H11 Cl N2 O
• Calculated formula: C16 H11 Cl N2 O
• SMILES: Clc1c2c(nccc2)c(NC(=O)c2ccccc2)cc1
• Title of publication: C-5 selective chlorination of 8-aminoquinoline amides using dichloromethane.
• Authors of publication: Lin, Xinxin; Zeng, Cuilian; Liu, Chengkou; Fang, Zheng; Guo, Kai
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 6
• Pages of publication: 1352 - 1357
• a: 18.614 ± 0.004 Å
• b: 9.112 ± 0.0018 Å
• c: 16.553 ± 0.003 Å
• α: 90°
• β: 107.01 ± 0.03°
• γ: 90°
• Cell volume: 2684.7 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.1581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No