Information card for entry 7244429

Structure parameters

• Formula: C19 H19 Cl2 N3 O5 S
• Calculated formula: C19 H19 Cl2 N3 O5 S
• SMILES: s1nc(Cl)c(Cl)c1/C(=N/OCc1ccccc1/C(=N\OC)C(=O)OC)OCC1CC1
• Title of publication: Synthesis of potent antifungal 3,4-dichloroisothiazole-based strobilurins with both direct fungicidal activity and systemic acquired resistance
• Authors of publication: Yang, Dongyan; Qi, Xin; Zhou, Xinhua; Li, Zhengming; Zhou, Hongjun; Fan, Zhijin
• Journal of publication: RSC Medicinal Chemistry
• Year of publication: 2022
• a: 7.9695 ± 0.0016 Å
• b: 8.2413 ± 0.0016 Å
• c: 16.8 ± 0.003 Å
• α: 83.69 ± 0.03°
• β: 88.28 ± 0.03°
• γ: 77.67 ± 0.03°
• Cell volume: 1071.4 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 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: 0.0765
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1497
• Weighted residual factors for all reflections included in the refinement: 0.1676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No