Information card for entry 2222021

Structure parameters

• Chemical name: Ethyl 2-benzyl-1-propyl-1<i>H</i>-indole-3-carboxylate
• Formula: C21 H23 N O2
• Calculated formula: C21 H23 N O2
• SMILES: O=C(OCC)c1c2c(n(c1Cc1ccccc1)CCC)cccc2
• Title of publication: Ethyl 2-benzyl-1-propyl-1<i>H</i>-indole-3-carboxylate
• Authors of publication: Li, Peifan; Wang, Wenjie; Li, Caiyun; Bian, Xiaoxia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1284
• a: 16.231 ± 0.003 Å
• b: 19.479 ± 0.004 Å
• c: 5.5226 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1746 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes