Information card for entry 7244430

Structure parameters

• Formula: C19 H19 Cl2 N3 O5 S
• Calculated formula: C19 H19 Cl2 N3 O5 S
• SMILES: s1nc(Cl)c(Cl)c1C(=O)N(OCc1ccccc1/C(=N\OC)C(=O)OC)CC1CC1
• 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: 8.6714 ± 0.0017 Å
• b: 10.866 ± 0.002 Å
• c: 11.901 ± 0.002 Å
• α: 85.84 ± 0.03°
• β: 79.04 ± 0.03°
• γ: 71.6 ± 0.03°
• Cell volume: 1044.5 ± 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: 0.0684
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No