Information card for entry 2233167

Structure parameters

• Chemical name: 3-Carboxymethyl-1<i>H</i>-indole-4-carboxylic acid
• Formula: C11 H9 N O4
• Calculated formula: C11 H9 N O4
• SMILES: O=C(O)Cc1c2c(C(=O)O)cccc2[nH]c1
• Title of publication: 3-Carboxymethyl-1<i>H</i>-indole-4-carboxylic acid
• Authors of publication: Mao, Shulin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o146
• a: 5.4573 ± 0.0011 Å
• b: 9.823 ± 0.002 Å
• c: 9.94 ± 0.002 Å
• α: 73.9 ± 0.03°
• β: 78.57 ± 0.03°
• γ: 80.4 ± 0.03°
• Cell volume: 498.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes