Information card for entry 7227431

Structure parameters

• Formula: C15 H13 Cl2 N3 O4 S
• Calculated formula: C15 H13 Cl2 N3 O4 S
• SMILES: s1nc(Cl)c(Cl)c1/C=N\OCc1ccccc1/C(=N\OC)C(=O)OC
• Title of publication: Synthesis and fungicidal activity of 3,4-dichloroisothiazole based strobilurins as potent fungicide candidates
• Authors of publication: Chen, Lai; Guo, Xiao-Feng; Fan, Zhi-Jin; Zhang, Nai-Lou; Zhu, Yu-Jie; Zhang, Zhi-Ming; Khazhieva, Inna; Yurievich, Morzherin Y.; Belskaya, Nataliya P.; Bakulev, Vasiliy A.
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 6
• Pages of publication: 3145
• a: 11.3908 ± 0.0012 Å
• b: 8.3911 ± 0.0007 Å
• c: 18.9319 ± 0.0019 Å
• α: 90°
• β: 106.049 ± 0.002°
• γ: 90°
• Cell volume: 1739 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.2049
• Weighted residual factors for all reflections included in the refinement: 0.2064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No