Information card for entry 1546981

Structure parameters

• Formula: C16 H20 N6 O6 S
• Calculated formula: C16 H20 N6 O6 S
• SMILES: S(=O)(=O)(c1cc(N(C)C)ccc1C(=O)OC)NC(=O)Nc1nc(nc(n1)OC)C
• Title of publication: Research on Controllable Degradation of Novel Sulfonylurea Herbicides in Acidic and Alkaline Soils.
• Authors of publication: Zhou, Shaa; Hua, Xue-Wen; Wei, Wei; Gu, Yu-Cheng; Liu, Xiao-Qing; Chen, Jing-Huo; Chen, Ming-Gui; Xie, Yong-Tao; Zhou, Sha; Meng, Xiang-De; Zhang, Yan; Li, Yong-Hong; Wang, Bao-Lei; Song, Hai-Bin; Li, Zheng-Ming
• Journal of publication: Journal of agricultural and food chemistry
• Year of publication: 2017
• Journal volume: 65
• Journal issue: 35
• Pages of publication: 7661 - 7668
• a: 13.5479 ± 0.0019 Å
• b: 9.9822 ± 0.0012 Å
• c: 15.552 ± 0.002 Å
• α: 90°
• β: 114.145 ± 0.003°
• γ: 90°
• Cell volume: 1919.2 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.1269
• Residual factor for significantly intense reflections: 0.1195
• Weighted residual factors for significantly intense reflections: 0.3439
• Weighted residual factors for all reflections included in the refinement: 0.3482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No