Information card for entry 2212622

Structure parameters

• Chemical name: rac-Diethyl {[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-ylamino](phenyl)methyl}phosphonate
• Formula: C19 H21 F N3 O3 P S
• Calculated formula: C19 H21 F N3 O3 P S
• SMILES: s1c(NC(P(=O)(OCC)OCC)c2ccccc2)nnc1c1ccc(F)cc1
• Title of publication: <i>rac</i>-Diethyl {[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-ylamino](phenyl)methyl}phosphonate
• Authors of publication: Han, Feng; Wan, Rong; Zhang, Jin-Jun; Wu, Wen-Yuan; Wang, Jin-Tang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1304 - o1305
• a: 9.874 ± 0.002 Å
• b: 15.415 ± 0.003 Å
• c: 14.412 ± 0.003 Å
• α: 90°
• β: 104.17 ± 0.03°
• γ: 90°
• Cell volume: 2126.9 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1535
• Residual factor for significantly intense reflections: 0.0801
• Weighted residual factors for significantly intense reflections: 0.1817
• Weighted residual factors for all reflections included in the refinement: 0.2122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes