Information card for entry 4031070

Structure parameters

• Formula: C23 H18 Cl3 N O4 S
• Calculated formula: C23 H18 Cl3 N O4 S
• SMILES: C1(=O)C(=C(C2(C=CC(=O)C=C2)N1C)c1ccccc1)S(=O)(=O)c1ccccc1.C(Cl)(Cl)Cl
• Title of publication: Metal-Free Oxidative Spirocyclization of Alkynes with Sulfonylhydrazides Leading to 3-Sulfonated Azaspiro[4,5]trienones.
• Authors of publication: Wen, Jiangwei; Wei, Wei; Xue, Shengnan; Yang, Daoshan; Lou, Yu; Gao, Chaoyang; Wang, Hua
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 10
• Pages of publication: 4966 - 4972
• a: 11.494 ± 0.003 Å
• b: 12.538 ± 0.003 Å
• c: 16.684 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2404.4 ± 1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0817
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No