Information card for entry 7159588

Structure parameters

• Formula: C27 H25 Cl N2 O4 S
• Calculated formula: C27 H25 Cl N2 O4 S
• SMILES: Clc1ccc(C(=O)NC2(CC(=C)CN(S(=O)(=O)c3ccc(cc3)C)C2=O)Cc2ccccc2)cc1
• Title of publication: Palladium-catalyzed decarboxylative α-allylation of thiazolidinones and azlactones with sulfonamido-substituted acyclic allylic carbonates.
• Authors of publication: Rao, Han-Wen; Zhao, Tian-Lan; Wang, Long; Deng, Hong-Dan; Zhang, Yan-Ping; You, Yong; Wang, Zhen-Hua; Zhao, Jian-Qiang; Yuan, Wei-Cheng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 42
• Pages of publication: 8593 - 8602
• a: 10.1642 ± 0.0002 Å
• b: 11.1077 ± 0.0002 Å
• c: 12.6071 ± 0.0002 Å
• α: 67.633 ± 0.002°
• β: 85.524 ± 0.001°
• γ: 70.287 ± 0.002°
• Cell volume: 1237.05 ± 0.05 ų
• Cell temperature: 99.98 ± 0.1 K
• Ambient diffraction temperature: 99.98 ± 0.1 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: 0.0373
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.0982
• 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