Information card for entry 4026924

Structure parameters

• Formula: C29 H21 N3 O3 S
• Calculated formula: C29 H21 N3 O3 S
• SMILES: c1ccccc1S(=O)(=O)n1cc(c2c1nccc2)c1cc(c2c(ccc(c2)OC)n1)c1ccccc1
• Title of publication: SnCl2-Catalyzed Selective Atom Economic Imino Diels-Alder Reaction: Synthesis of 2-(1H-Pyrrolo[2,3-b]pyridin-3-yl)quinolines
• Authors of publication: Rajendran Suresh; Shanmugam Muthusubramanian; Rajendran Senthilkumaran; Govindaswamy Manickam
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 1468 - 1476
• a: 8.2737 ± 0.0003 Å
• b: 11.8237 ± 0.0004 Å
• c: 12.6735 ± 0.0004 Å
• α: 72.212 ± 0.002°
• β: 81.277 ± 0.002°
• γ: 83.828 ± 0.002°
• Cell volume: 1164.4 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0688
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No