Information card for entry 4102422

Structure parameters

• Formula: C25 H25 I2 N4 O3
• Calculated formula: C25 H25 I2 N4 O3
• SMILES: Ic1ccc(NC2(c3ccccc3N=C2Nc2ccc(I)cc2)CCNC(=O)OC)cc1.OC
• Title of publication: Scalable Total Syntheses of N-Linked Tryptamine Dimers by Direct Indole-Aniline Coupling: Psychotrimine and Kapakahines B and F
• Authors of publication: Timothy Newhouse; Chad A. Lewis; Kyle J. Eastman; Phil S. Baran
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 7119 - 7137
• a: 10.5748 ± 0.0009 Å
• b: 10.8805 ± 0.001 Å
• c: 13.204 ± 0.0012 Å
• α: 69.47 ± 0.006°
• β: 78.957 ± 0.005°
• γ: 65.684 ± 0.005°
• Cell volume: 1294.6 ± 0.2 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: 0.0394
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No