Information card for entry 7157360

Structure parameters

• Formula: C25 H23 N3 O3 S
• Calculated formula: C25 H23 N3 O3 S
• SMILES: c1cccc2c1C1(C(=O)N2CC)CC(c2ccccc2)=NN1S(=O)(=O)c1ccc(cc1)C
• Title of publication: [4 + 1] annulation reaction of cyclic pyridinium ylides with in situ generated azoalkenes for the construction of spirocyclic skeletons.
• Authors of publication: Quan, Bao-Xue; Zhuo, Jun-Rui; Zhao, Jian-Qiang; Zhang, Ming-Liang; Zhou, Ming-Qiang; Zhang, Xiao-Mei; Yuan, Wei-Cheng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 10
• Pages of publication: 1886 - 1891
• a: 8.377 ± 0.0005 Å
• b: 23.6227 ± 0.0013 Å
• c: 12.1418 ± 0.0007 Å
• α: 90°
• β: 109.819 ± 0.007°
• γ: 90°
• Cell volume: 2260.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0599
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No