Information card for entry 2200677

Structure parameters

• Chemical name: O,O-diphenyl 1-(3-phenylthioureido)-2-methylpropanephosphonate
• Formula: C23 H25 N2 O3 P S
• Calculated formula: C23 H25 N2 O3 P S
• SMILES: S=C(Nc1ccccc1)NC(C(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
• Title of publication: <i>O,O</i>-Diphenyl 2-methyl-1-(3-phenylthioureido)propanephosphonate
• Authors of publication: Chęcińska, Lilianna; Małecka, Magdalena; Olszak, Tomasz A.; Kudzin, Zbigniew H.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 12
• Pages of publication: o1213 - o1215
• a: 10.061 ± 0.001 Å
• b: 20.561 ± 0.001 Å
• c: 11.375 ± 0.001 Å
• α: 90°
• β: 105.38 ± 0.01°
• γ: 90°
• Cell volume: 2268.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0714
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No