Information card for entry 2221652

Structure parameters

• Chemical name: Diethyl {[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-ylamino](4- methoxyphenyl)methyl}phosphonate
• Formula: C20 H22 Cl2 N3 O4 P S
• Calculated formula: C20 H22 Cl2 N3 O4 P S
• SMILES: Clc1ccc(c2sc(NC(P(=O)(OCC)OCC)c3ccc(OC)cc3)nn2)c(Cl)c1
• Title of publication: Diethyl {[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-ylamino](4-methoxyphenyl)methyl}phosphonate
• Authors of publication: Wang, Yao; Wan, Rong; Yin, Li-He; Han, Feng; Wang, Peng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o983
• a: 9.71 ± 0.0019 Å
• b: 11.825 ± 0.002 Å
• c: 11.845 ± 0.002 Å
• α: 98.74 ± 0.03°
• β: 112.16 ± 0.03°
• γ: 103.05 ± 0.03°
• Cell volume: 1183.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1007
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1397
• Weighted residual factors for all reflections included in the refinement: 0.1572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes