Information card for entry 1547100

Structure parameters

• Formula: C25 H30 N2 O4 S
• Calculated formula: C25 H30 N2 O4 S
• SMILES: c1(ccccc1)/C=C(\CCC1C(C(c2ccccc2)=NN1S(=O)(=O)C)(C)C)C(=O)OCC
• Title of publication: Photocatalytic Hydrazonyl Radical-Mediated Radical Cyclization/Allylation Cascade: Synthesis of Dihydropyrazoles and Tetrahydropyridazines.
• Authors of publication: Zhao, Quan-Qing; Chen, Jun; Yan, Dong-Mei; Chen, Jia-Rong; Xiao, Wen-Jing
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 13
• Pages of publication: 3620 - 3623
• a: 16.0693 ± 0.0016 Å
• b: 54.037 ± 0.005 Å
• c: 10.9426 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9501.9 ± 1.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No