Information card for entry 4028718

Structure parameters

• Common name: 3aa
• Formula: C19 H16 N2 O
• Calculated formula: C19 H16 N2 O
• SMILES: O=C1N2C(c3[nH]c4c(cccc4)c3CC2)(c2c1cccc2)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: 14.0247 ± 0.0006 Å
• b: 7.4097 ± 0.0003 Å
• c: 14.5049 ± 0.0007 Å
• α: 90°
• β: 94.837 ± 0.003°
• γ: 90°
• Cell volume: 1501.96 ± 0.11 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: 0.1016
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No