Information card for entry 4028719

Structure parameters

• Common name: 3be
• Formula: C21 H20 N2 O2
• Calculated formula: C21 H20 N2 O2
• SMILES: O(c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)Cc2ccccc12)C)C
• Title of publication: Gold(I)-Catalyzed Cascade Approach for the Synthesis of Tryptamine-Based Polycyclic Privileged Scaffolds as α1-Adrenergic Receptor Antagonists
• Authors of publication: Zeng Li; Jing Li; Nan Yang; Ying Chen; Yu Zhou; Xun Ji; Lei Zhang; Jinfang Wang; Xin Xie; Hong Liu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 10802 - 10811
• a: 11.3759 ± 0.0003 Å
• b: 13.0992 ± 0.0004 Å
• c: 11.4895 ± 0.0003 Å
• α: 90°
• β: 92.179 ± 0.001°
• γ: 90°
• Cell volume: 1710.87 ± 0.08 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: 0.0472
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No