Information card for entry 7218419

Structure parameters

• Formula: C17 H14 Cl N3 O2 S
• Calculated formula: C17 H14 Cl N3 O2 S
• SMILES: Clc1cc(c2oc(nn2)c2sccc2)c(NC(=O)C(=C)C)c(c1)C
• Title of publication: Synthesis, Insecticidal Activity, Structure‒Activity Relationship (SAR) and Density Functional Theory (DFT) of Novel Anthranilic Diamides Analogs Containing 1,3,4-Oxadiazole Rings
• Authors of publication: Liu, Qi; Chen, Kai; Wang, Qiang; Ni, Jueping; Li, Yufeng; Zhu, Hongjun; Ding, Yuan
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 9.774 ± 0.002 Å
• b: 9.83 ± 0.002 Å
• c: 9.908 ± 0.002 Å
• α: 91.7 ± 0.03°
• β: 110.52 ± 0.03°
• γ: 106.41 ± 0.03°
• Cell volume: 846.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1088
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No