Information card for entry 7062858

Structure parameters

• Formula: C25 H22 I N3 O2 S
• Calculated formula: C25 H22 I N3 O2 S
• SMILES: IC(=C)C(N(S(=O)(=O)c1ccc(cc1)C)c1ccccc1)n1nc(c2ccccc2)cc1
• Title of publication: NIS-mediated regioselective addition of allenamides with pyrazoles: synthesis of iodo-substituted allylic pyrazoles
• Authors of publication: Cheng, Song; Gu, Wen; Zhao, Kun; Zhang, Shu Ting; Yang, Lan; Liu, Qing Song; Li, Xiao Xiao; Zhao, Zhi Gang
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 42
• Pages of publication: 19698 - 19708
• a: 9.2348 ± 0.0006 Å
• b: 23.802 ± 0.002 Å
• c: 10.5882 ± 0.0009 Å
• α: 90°
• β: 99.101 ± 0.003°
• γ: 90°
• Cell volume: 2298.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• 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: 0.0879
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No