Information card for entry 2203004

Structure parameters

• Common name: indole-3-carboxylic acid
• Chemical name: 1H-indole-3-carboxylic acid
• Formula: C9 H7 N O2
• Calculated formula: C9 H7 N O2
• SMILES: OC(=O)c1c[nH]c2ccccc12
• Title of publication: Indole-3-carboxylic acid
• Authors of publication: Smith, Graham; Wermuth, Urs D.; Healy, Peter C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1766 - o1767
• a: 16.048 ± 0.003 Å
• b: 10.611 ± 0.003 Å
• c: 4.4588 ± 0.0016 Å
• α: 90°
• β: 94.95 ± 0.02°
• γ: 90°
• Cell volume: 756.4 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.0799
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1522
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes