Information card for entry 2241653

Structure parameters

• Chemical name: 6-Isopropyl-3-(2-nitro-1-phenylethyl)-1<i>H</i>-indole
• Formula: C19 H20 N2 O2
• Calculated formula: C19 H20 N2 O2
• SMILES: c12cc(ccc1c(c[nH]2)[C@@H](CN(=O)=O)c1ccccc1)C(C)C
• Title of publication: Different N—H···π interactions in two indole derivatives
• Authors of publication: Kerr, Jamie R.; Trembleau, Laurent; Storey, John M. D.; Wardell, James L.; Harrison, William T. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 5
• Pages of publication: 699 - 703
• a: 12.4525 ± 0.0009 Å
• b: 5.736 ± 0.0004 Å
• c: 12.5896 ± 0.0009 Å
• α: 90°
• β: 116.081 ± 0.006°
• γ: 90°
• Cell volume: 807.68 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.15
• Residual factor for significantly intense reflections: 0.0813
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes