Information card for entry 7153907

Structure parameters

• Formula: C43 H39 N3 O4 S2
• Calculated formula: C43 H39 N3 O4 S2
• SMILES: C1N(S(=O)(=O)c2ccccc2)CC2(/C1=C(\c1ccc(cc1)C#N)c1ccc(cc1)C)CC(=C\c1ccc(cc1)C)\CN(S(=O)(=O)c1ccccc1)C2
• Title of publication: One-step synthesis of diazaspiro[4.5]decane scaffolds with exocyclic double bonds.
• Authors of publication: Li, Lidong; Hu, Qiong; Zhou, Pingping; Xie, Haifeng; Zhang, Xiaorong; Zhang, Hao; Hu, Yadong; Yin, Fei; Hu, Yimin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 29
• Pages of publication: 5356 - 5359
• a: 28.49 ± 0.002 Å
• b: 12.0125 ± 0.001 Å
• c: 27.294 ± 0.002 Å
• α: 90°
• β: 110.977 ± 0.001°
• γ: 90°
• Cell volume: 8721.9 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.099
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1739
• Weighted residual factors for all reflections included in the refinement: 0.1919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No