Information card for entry 2240747

Structure parameters

• Chemical name: Ethyl 3-(5-chloro-2-phenyl-1<i>H</i>-indol-3-yl)-3-phenylpropanoate
• Formula: C25 H22 Cl N O2
• Calculated formula: C25 H22 Cl N O2
• SMILES: c12ccc(cc1c(c(c1ccccc1)[nH]2)C(CC(=O)OCC)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: 10.1558 ± 0.0007 Å
• b: 12.1446 ± 0.0009 Å
• c: 33.605 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4144.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes