Information card for entry 4028720

Structure parameters

• Formula: C20 H20 N2 O2
• Calculated formula: C20 H22 N2 O2
• SMILES: O.O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)Cc2c1cccc2)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: 6.999 ± 0.005 Å
• b: 11.729 ± 0.009 Å
• c: 21.182 ± 0.016 Å
• α: 90°
• β: 96.41 ± 0.03°
• γ: 90°
• Cell volume: 1728 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1613
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No