Information card for entry 2207000

Structure parameters

• Chemical name: Ethyl 5-amino-1-(4-chlorophenyl-5,5-dimethyl-2-oxo-1,3,2-dioxaphosphinan-2-yl)- 3-(6-chloro-3-pyridylmethylamino)-1H-pyrazole-4-carboxylate
• Formula: C23 H26 Cl2 N5 O5 P
• Calculated formula: C23 H26 Cl2 N5 O5 P
• SMILES: c1(ccc(cc1)C1C(C)(C)COP(=O)(n2c(c(c(n2)NCc2ccc(Cl)nc2)C(=O)OCC)N)O1)Cl
• Title of publication: Ethyl 5-amino-1-(4-chlorophenyl-5,5-dimethyl-2-oxo-1,3,2-dioxaphosphinan-2-yl)-3-(6-chloro-3-pyridylmethylamino)-1<i>H</i>-pyrazole-4-carboxylate
• Authors of publication: Zai-Gang Luo; De-Qing Shi; Xiang-Gao Meng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3307 - o3309
• a: 8.1968 ± 0.0011 Å
• b: 10.218 ± 0.0014 Å
• c: 16.581 ± 0.002 Å
• α: 86.447 ± 0.002°
• β: 85.668 ± 0.003°
• γ: 70.083 ± 0.002°
• Cell volume: 1301 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0722
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes