Information card for entry 1559019

Structure parameters

• Chemical name: Ethyl 1<i>H</i>-indole-2-carboxylate
• Formula: C11 H11 N O2
• Calculated formula: C11 H11 N O2
• SMILES: O(C(=O)c1[nH]c2c(c1)cccc2)CC
• Title of publication: Ethyl 1<i>H</i>-indole-2-carboxylate
• Authors of publication: Lynch, Will E.; Whitlock, Christine R.; Padgett, Clifford W.
• Journal of publication: IUCrData
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 9
• Pages of publication: x201205
• a: 5.5622 ± 0.0007 Å
• b: 18.891 ± 0.002 Å
• c: 9.6524 ± 0.0013 Å
• α: 90°
• β: 104.454 ± 0.013°
• γ: 90°
• Cell volume: 982.1 ± 0.2 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1062
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes