Information card for entry 4034679

Structure parameters

• Formula: C29 H28 N2 O4 S
• Calculated formula: C29 H28 N2 O4 S
• SMILES: c1cccc2c3C(=CN(C(c3n(c12)C)CC(=O)OCC)S(=O)(=O)c1ccc(cc1)C)c1ccccc1
• Title of publication: One-Pot Transannulation of N-Sulfonyl-1,2,3-triazoles to Dihydro-β-carbolines and Dihydroisoquinolines via Rhodium-Catalyzed C-H Insertion-cum-Base-Mediated Aza-Michael Reaction.
• Authors of publication: Rajasekar, Shanmugam; Anbarasan, Pazhamalai
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 12
• Pages of publication: 7747 - 7761
• a: 16.0521 ± 0.0004 Å
• b: 8.5382 ± 0.0002 Å
• c: 20.395 ± 0.0005 Å
• α: 90°
• β: 112.092 ± 0.001°
• γ: 90°
• Cell volume: 2590.03 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0772
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No