Information card for entry 7060422

Structure parameters

• Formula: C14 Cl N O4
• Calculated formula: C14 Cl N O4
• SMILES: Clc1c(OCCN2C(=O)/C(=C(O)C)C(=O)C2)cccc1
• Title of publication: Design, synthesis, crystal structure, and herbicidal activity of novel pyrrolidine-2,4-dione derivatives incorporating an alkyl ether pharmacophore with natural tetramic acids as lead compounds
• Authors of publication: Chen, Min; Geng, Chun-Wen; Han, Ling; Liu, Yu; Yu, Yong-Kai; Lu, Ai-Min; Yang, Chun-Long; Li, Guo-Hua
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 12
• Pages of publication: 5621 - 5630
• a: 8.0403 ± 0.0007 Å
• b: 13.5577 ± 0.0009 Å
• c: 14.0775 ± 0.0007 Å
• α: 68.65 ± 0.005°
• β: 76.418 ± 0.006°
• γ: 81.653 ± 0.006°
• Cell volume: 1386.26 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.2478
• Weighted residual factors for all reflections included in the refinement: 0.2684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No