Information card for entry 2240750

Structure parameters

• Chemical name: 5-Chloro-3-(2-nitro-1-phenylethyl)-2-phenyl-1<i>H</i>-indole
• Formula: C22 H17 Cl N2 O2
• Calculated formula: C22 H17 Cl N2 O2
• SMILES: c12ccc(cc1c(c(c1ccccc1)[nH]2)C(CN(=O)=O)c1ccccc1)Cl
• Title of publication: Crystal structures of four indole derivatives as possible cannabinoid allosteric antagonists
• 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: 2015
• Journal volume: 71
• Journal issue: 6
• Pages of publication: 654 - 659
• a: 9.583 ± 0.0007 Å
• b: 9.7555 ± 0.0007 Å
• c: 10.2307 ± 0.0007 Å
• α: 79.546 ± 0.006°
• β: 77.966 ± 0.006°
• γ: 87.455 ± 0.007°
• Cell volume: 919.87 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes