Information card for entry 2213222

Structure parameters

• Chemical name: Ethyl 3-(2-chlorophenyl)-5-(diethoxyphosphinoyl)-1-phenyl-4,5-dihydro-1H-pyrazolyl- 5-carboxylate
• Formula: C22 H26 Cl N2 O5 P
• Calculated formula: C22 H26 Cl N2 O5 P
• SMILES: P(=O)(OCC)(OCC)[C@H]1C(=NN([C@@H]1C(=O)OCC)c1ccccc1)c1ccccc1Cl.P(=O)(OCC)(OCC)[C@@H]1C(=NN([C@H]1C(=O)OCC)c1ccccc1)c1ccccc1Cl
• Title of publication: Ethyl 3-(2-chlorophenyl)-5-(diethoxyphosphinoyl)-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazole-5-carboxylate
• Authors of publication: Wang, Ting-Ting; Gao, Feng; Xue, Mei; Song, Ying-Jun; Wang, Wen-Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2549 - o2550
• a: 10.195 ± 0.002 Å
• b: 10.986 ± 0.002 Å
• c: 11.409 ± 0.003 Å
• α: 82.434 ± 0.004°
• β: 84.994 ± 0.004°
• γ: 68.39 ± 0.004°
• Cell volume: 1176.6 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes