Information card for entry 4106357

Structure parameters

• Formula: C34 H34 N4 O7
• Calculated formula: C30 H26 N4 O5
• SMILES: O=C1N(C(=O)c2c1cccc2)CCc1c2ccccc2[nH]c1C1=Nc2c(C1(O)CCNC=O)ccc(OC)c2
• Title of publication: Total Synthesis of (\±)-Trigonoliimine C via Oxidative Rearrangement of an Unsymmetrical Bis-Tryptamine
• Authors of publication: Xiangbing Qi; Hongli Bao; Uttam K. Tambar
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 10050 - 10053
• a: 9.5376 ± 0.0012 Å
• b: 14.4981 ± 0.0015 Å
• c: 19.919 ± 0.002 Å
• α: 90°
• β: 95.283 ± 0.003°
• γ: 90°
• Cell volume: 2742.6 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0926
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1832
• Weighted residual factors for all reflections included in the refinement: 0.1941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71074 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No