Information card for entry 4102421

Structure parameters

• Common name: TRN-2-173
• Formula: C26 H31 N4 O5
• Calculated formula: C26 H31 N4 O5
• SMILES: c1c(c2cc(ccc2n1[C@@H]1[C@](c2cc(ccc2N1)OC)(CCNC(=O)C)O)OC)CCNC(=O)C.c1c(c2cc(ccc2n1[C@H]1[C@@](c2cc(ccc2N1)OC)(CCNC(=O)C)O)OC)CCNC(=O)C
• 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: 12.8642 ± 0.0019 Å
• b: 20.417 ± 0.003 Å
• c: 9.1652 ± 0.0013 Å
• α: 90°
• β: 90.062 ± 0.012°
• γ: 90°
• Cell volume: 2407.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1423
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1508
• Weighted residual factors for all reflections included in the refinement: 0.1873
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No