Information card for entry 2219205

Structure parameters

• Chemical name: Diethyl {(4-methoxyphenyl)[5-(4-nitrophenyl)-1,3,4-thiadiazol-2- ylamino]methyl}phosphonate
• Formula: C20 H23 N4 O6 P S
• Calculated formula: C20 H23 N4 O6 P S
• SMILES: s1c(NC(P(=O)(OCC)OCC)c2ccc(OC)cc2)nnc1c1ccc(N(=O)=O)cc1
• Title of publication: Diethyl {(4-methoxyphenyl)[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-ylamino]methyl}phosphonate
• Authors of publication: Yin, Li-He; Wan, Rong; Han, Feng; Wang, Bin; Wang, Jin-Tang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1376
• a: 11.481 ± 0.002 Å
• b: 19.426 ± 0.004 Å
• c: 11.96 ± 0.002 Å
• α: 90°
• β: 117.08 ± 0.03°
• γ: 90°
• Cell volume: 2375 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.124
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes