Information card for entry 1545109

Structure parameters

• Formula: C15 H16 N4 O4 S
• Calculated formula: C15 H16 N4 O4 S
• SMILES: s1nnc(C)c1/C=N/OCc1ccccc1/C(=N\OC)C(=O)OC
• Title of publication: Synthesis of 1,2,3-Thiadizole and Thiazole Based Strobilurins as Potent Fungicide Candidates.
• Authors of publication: Chen, Lai; Zhu, Yu-Jie; Fan, Zhijin; Guo, Xiao-Feng; Zhang, Zhi-Ming; Xu, Jing-Hua; Song, Ying-Qi; Morzherin, Yury Yurievich; Belskaya, Nataliya P.; Bakulev, Vasiliy A.
• Journal of publication: Journal of agricultural and food chemistry
• Year of publication: 2017
• a: 7.9986 ± 0.0016 Å
• b: 10.37 ± 0.002 Å
• c: 11.701 ± 0.002 Å
• α: 106.83 ± 0.03°
• β: 106.02 ± 0.03°
• γ: 104.49 ± 0.03°
• Cell volume: 833.4 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No