Information card for entry 2241654

Structure parameters

• Chemical name: 2-(4-Methoxyphenyl)-3-(2-nitro-1-phenylethyl)-1<i>H</i>-indole
• Formula: C23 H20 N2 O3
• Calculated formula: C23 H20 N2 O3
• SMILES: c12ccccc1c(c(c1ccc(cc1)OC)[nH]2)C(CN(=O)=O)c1ccccc1
• 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: 9.2014 ± 0.0005 Å
• b: 9.4543 ± 0.0007 Å
• c: 21.6201 ± 0.0014 Å
• α: 98.563 ± 0.004°
• β: 93.416 ± 0.004°
• γ: 98.354 ± 0.004°
• Cell volume: 1833.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.062
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes