Information card for entry 7153906

Structure parameters

• Formula: C41 H33 F2 N3 O4 S2
• Calculated formula: C41 H33 F2 N3 O4 S2
• SMILES: c1(S(=O)(=O)N2CC3(C(=C(c4ccc(F)cc4)\c4ccc(cc4)C#N)/C2)CN(S(=O)(=O)c2ccccc2)CC(=C\c2ccc(F)cc2)/C3)ccccc1
• 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: 13.315 ± 0.003 Å
• b: 12.121 ± 0.003 Å
• c: 24.851 ± 0.006 Å
• α: 90°
• β: 100.657 ± 0.003°
• γ: 90°
• Cell volume: 3941.6 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0802
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1498
• Weighted residual factors for all reflections included in the refinement: 0.1648
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No