Information card for entry 2223034

Structure parameters

• Chemical name: Methyl 3-[(1-butyl-1<i>H</i>-indol-3-yl)carbonylamino]propionate
• Formula: C17 H22 N2 O3
• Calculated formula: C17 H22 N2 O3
• SMILES: O=C(NCCC(=O)OC)c1cn(CCCC)c2c1cccc2
• Title of publication: Methyl 3-[(1-butyl-1<i>H</i>-indol-3-yl)carbonylamino]propionate
• Authors of publication: Huang, Gang; Xu, Xing Yan; Zeng, Xiang Chao; Tang, Gui Hong; Li, Dong Dong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2063
• a: 14.144 ± 0.003 Å
• b: 12.685 ± 0.003 Å
• c: 9.198 ± 0.002 Å
• α: 90°
• β: 107.151 ± 0.004°
• γ: 90°
• Cell volume: 1576.9 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0729
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes