Information card for entry 2231450

Structure parameters

• Chemical name: Diethyl [benzylamino(1,3-diphenyl-1<i>H</i>-pyrazol-4- yl)methyl]phosphonate
• Formula: C27 H30 N3 O3 P
• Calculated formula: C27 H30 N3 O3 P
• SMILES: P(=O)(OCC)(OCC)C(NCc1ccccc1)c1c(nn(c1)c1ccccc1)c1ccccc1
• Title of publication: Diethyl [benzylamino(1,3-diphenyl-1<i>H</i>-pyrazol-4-yl)methyl]phosphonate
• Authors of publication: Jagadeesan, G.; Suresh, G.; Nandakumar, B.; Perumal, P. T.; Aravindhan, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2376
• a: 10.9534 ± 0.0004 Å
• b: 9.3777 ± 0.0003 Å
• c: 25.069 ± 0.0008 Å
• α: 90°
• β: 101.233 ± 0.002°
• γ: 90°
• Cell volume: 2525.7 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0789
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1242
• 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