Information card for entry 4027170

Structure parameters

• Formula: C31 H20 Cl2 N2 O2 S
• Calculated formula: C31 H20 Cl2 N2 O2 S
• SMILES: Clc1ccc2c(=O)c3C(C(=C(N(c3sc2c1)c1ccccc1)N)C(=O)c1ccccc1)c1ccc(Cl)cc1
• Title of publication: Modulating the Reactivity of Functionalized N,S-Ketene Acetal in MCR: Selective Synthesis of Tetrahydropyridines and Thiochromeno[2,3-b]pyridines via DABCO-Catalyzed Tandem Annulation
• Authors of publication: Li-Rong Wen; Yong-Jie Shi; Guang-Yuan Liu; Ming Li
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 4252 - 4260
• a: 9.5186 ± 0.0018 Å
• b: 17.509 ± 0.004 Å
• c: 15.532 ± 0.003 Å
• α: 90°
• β: 92.392 ± 0.003°
• γ: 90°
• Cell volume: 2586.3 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0688
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No