Information card for entry 2007797

Structure parameters

• Common name: Indole
• Chemical name: Ethyl 5-Ethoxy-3-Methyl-2-Indolecarboxylate
• Formula: C14 H17 N O3
• Calculated formula: C14 H17 N O3
• SMILES: [nH]1c(c(c2cc(ccc12)OCC)C)C(=O)OCC
• Title of publication: Ethyl 5-Ethoxy-3-methyl-1<i>H</i>-indole-2-carboxylate
• Authors of publication: Chandrakantha, T. N.; Puttaraja; Kokila, M. K.; Shivaprakash, N. C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 11
• Pages of publication: 1685 - 1687
• a: 7.855 ± 0.002 Å
• b: 8.669 ± 0.001 Å
• c: 11.115 ± 0.002 Å
• α: 70.38 ± 0.01°
• β: 69.39 ± 0.01°
• γ: 73.97 ± 0.01°
• Cell volume: 656.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 300 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: 0.055
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections: 0.16
• Weighted residual factors for significantly intense reflections: 0.131
• Goodness-of-fit parameter for all reflections: 1.084
• Goodness-of-fit parameter for significantly intense reflections: 1.144
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No