Information card for entry 7132608

Structure parameters

• Formula: C44 H43 Cl2 N3 O6 S
• Calculated formula: C44 H43 Cl2 N3 O6 S
• SMILES: Clc1cc2c(n(cc2C(=C\2CC(C(=O)OCC)(C(=O)OCC)CC2c2cn(c3c2cc(Cl)cc3)Cc2ccccc2)\N(S(=O)(=O)C)C)Cc2ccccc2)cc1
• Title of publication: Palladium-catalyzed allylation and carbonylation: access to allylhydrazones and allyl acylhydrazones.
• Authors of publication: Liang, Qianqian; Cai, Yan; Jiang, Wenjun; Pang, Mengdi; Fan, Liming; Zhang, Guoying
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 12
• Pages of publication: 1638 - 1641
• a: 8.7541 ± 0.0003 Å
• b: 15.3319 ± 0.0006 Å
• c: 15.5807 ± 0.0006 Å
• α: 82.471 ± 0.003°
• β: 85.577 ± 0.002°
• γ: 81.058 ± 0.002°
• Cell volume: 2044.53 ± 0.13 ų
• Cell temperature: 213 K
• Ambient diffraction temperature: 213 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: 0.0608
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No