Information card for entry 4108213

Structure parameters

• Common name: TRN-4-128-44
• Formula: C23 H25 I N3 O4
• Calculated formula: C23 H25 I N3 O4
• SMILES: [C@]12(c3ccccc3N[C@H]2N([C@@H](C1)C(=O)OC)C(=O)OC(C)(C)C)Nc1ccccc1I
• Title of publication: Total Synthesis of (\±)-Psychotrimine
• Authors of publication: Timothy Newhouse; Phil S. Baran
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 10886 - 10887
• a: 11.9572 ± 0.0008 Å
• b: 6.0501 ± 0.0004 Å
• c: 16.5672 ± 0.0014 Å
• α: 90°
• β: 110.727 ± 0.004°
• γ: 90°
• Cell volume: 1120.94 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No