Information card for entry 2210789

Structure parameters

• Chemical name: O-1-((E)-1-{1-[(6-Chloropyridin-3-yl)methyl]-5-methyl- 1H-1,2,3-triazol-4-yl}ethyleneamino) O-ethyl O-phenyl phosphorothioate
• Formula: C19 H21 Cl N5 O3 P S
• Calculated formula: C19 H21 Cl N5 O3 P S
• SMILES: c1(ccc(cn1)Cn1c(C)c(C(C)=NOP(OCC)(Oc2ccccc2)=S)nn1)Cl
• Title of publication: <i>O</i>-(<i>E</i>)-1-{1-[(6-Chloropyridin-3-yl)methyl]-5-methyl-1<i>H</i>-1,2,3-triazol-4-yl}ethyleneamino <i>O</i>-ethyl <i>O</i>-phenyl phosphorothioate
• Authors of publication: Xiao-Fei Zhu; De-Qing Shi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4541 - o4542
• a: 8.5491 ± 0.0011 Å
• b: 10.7464 ± 0.0014 Å
• c: 13.8045 ± 0.0017 Å
• α: 89.373 ± 0.002°
• β: 76.631 ± 0.002°
• γ: 68.565 ± 0.002°
• Cell volume: 1144.7 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1618
• Weighted residual factors for all reflections included in the refinement: 0.1735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes