Information card for entry 2101959

Structure parameters

• Chemical name: 4-methyl-indole-3-acetic acid
• Formula: C11 H11 N O2
• Calculated formula: C11 H11 N O2
• SMILES: OC(=O)Cc1c[nH]c2cccc(C)c12
• Title of publication: Correlation of structural and physico-chemical parameters with the bioactivity of alkylated derivatives of indole-3-acetic acid, a phytohormone (auxin)
• Authors of publication: Nigović, Biljana; Antolić, Snježana; Kojić-Prodić, Biserka; Kiralj, Rudolf; Magnus, Volker; Salopek, Branka
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 1
• Pages of publication: 94 - 111
• a: 8.68 ± 0.001 Å
• b: 7.624 ± 0.001 Å
• c: 15.044 ± 0.001 Å
• α: 90°
• β: 101.87 ± 0.006°
• γ: 90°
• Cell volume: 974.27 ± 0.18 ų
• Cell temperature: 103 K
• Ambient diffraction temperature: 103 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 significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.041
• Goodness-of-fit parameter for significantly intense reflections: 0.41
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No