Information card for entry 1564222

Structure parameters

• Formula: C15 H17 Cl N4 O5 S
• Calculated formula: C15 H17 Cl N4 O5 S
• SMILES: S(=O)(=O)(NC(=O)Nc1nc(cc(OC)n1)C)c1c(OCCCl)cccc1
• Title of publication: Discovery of <i>ortho-</i>Alkoxy Substituted Novel Sulfonylurea Compounds That Display Strong Herbicidal Activity against Monocotyledon Grasses.
• Authors of publication: Wang, Hai-Lian; Li, Hao-Ran; Zhang, Yi-Chi; Yang, Wen-Tao; Yao, Zheng; Wu, Ren-Jun; Niu, Cong-Wei; Li, Yong-Hong; Wang, Jian-Guo
• Journal of publication: Journal of agricultural and food chemistry
• Year of publication: 2021
• a: 8.5569 ± 0.0017 Å
• b: 9.1775 ± 0.0018 Å
• c: 12.041 ± 0.002 Å
• α: 86.23 ± 0.03°
• β: 79.99 ± 0.03°
• γ: 73.89 ± 0.03°
• Cell volume: 894.5 ± 0.3 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: 0.0583
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No