Information card for entry 7153905

Structure parameters

• Formula: C42 H36 F2 N2 O5 S2
• Calculated formula: C42 H36 F2 N2 O5 S2
• SMILES: C1N(S(=O)(=O)c2ccccc2)CC2(/C1=C(/c1ccc(F)cc1)c1ccc(cc1)C(=O)C)CC(=C\c1ccc(F)cc1)\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: 13.2055 ± 0.0012 Å
• b: 13.6518 ± 0.0012 Å
• c: 14.051 ± 0.0013 Å
• α: 71.739 ± 0.001°
• β: 63.879 ± 0.001°
• γ: 63.428 ± 0.001°
• Cell volume: 2012.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1361
• Residual factor for significantly intense reflections: 0.096
• Weighted residual factors for significantly intense reflections: 0.3009
• Weighted residual factors for all reflections included in the refinement: 0.336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No