Information card for entry 2212222

Structure parameters

• Chemical name: (R)-Diethyl [(4-chlorophenyl)(5-m-tolyl-1,3,4-thiadiazol-2-ylamino)methyl]phosphonate
• Formula: C20 H23 Cl N3 O3 P S
• Calculated formula: C20 H23 Cl N3 O3 P S
• SMILES: s1c(NC(P(=O)(OCC)OCC)c2ccc(Cl)cc2)nnc1c1cc(ccc1)C
• Title of publication: (<i>R</i>)-Diethyl [(4-chlorophenyl)(5-<i>m</i>-tolyl-1,3,4-thiadiazol-2-ylamino)methyl]phosphonate
• Authors of publication: Wan, Rong; Han, Feng; Cao, Lin; Zhang, Jin-Jun; Wang, Jin-Tang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o934 - o935
• a: 9.772 ± 0.002 Å
• b: 11.104 ± 0.002 Å
• c: 12.588 ± 0.003 Å
• α: 100.14 ± 0.03°
• β: 109.8 ± 0.03°
• γ: 111.17 ± 0.03°
• Cell volume: 1127 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1299
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.1805
• Weighted residual factors for all reflections included in the refinement: 0.2096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes