Information card for entry 2233179

Structure parameters

• Chemical name: 5-Chloro-1<i>H</i>-indole-3-carboxylic acid
• Formula: C9 H6 Cl N O2
• Calculated formula: C9 H6 Cl N O2
• SMILES: Clc1cc2c([nH]cc2C(=O)O)cc1
• Title of publication: 5-Chloro-1<i>H</i>-indole-3-carboxylic acid
• Authors of publication: Han, Xue-Lian; Luo, Yang-Hui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o145
• a: 7.2934 ± 0.0015 Å
• b: 13.065 ± 0.003 Å
• c: 17.902 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1705.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0468
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes