Information card for entry 4034678

Structure parameters

• Formula: C32 H32 N2 O3 S
• Calculated formula: C32 H32 N2 O3 S
• SMILES: c12ccccc1c1C(=CN([C@@H](c1n2C)[C@H]1C(=O)CCCCC1)S(=O)(=O)c1ccc(cc1)C)c1ccccc1.c12ccccc1c1C(=CN([C@H](c1n2C)[C@@H]1C(=O)CCCCC1)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: 10.6007 ± 0.0003 Å
• b: 11.6604 ± 0.0003 Å
• c: 12.0513 ± 0.0003 Å
• α: 108.277 ± 0.001°
• β: 103.559 ± 0.0012°
• γ: 92.6408 ± 0.001°
• Cell volume: 1363.48 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No