Information card for entry 2207181

Structure parameters

• Chemical name: cis-Ethyl 5-amino-1-[4-chlorophenyl-3-(6-chloro-3-pyridylmethylamino)-5,5-dimethyl-2-oxo- 1,3,2-dioxaphosphinan-1-yl]pyrazole-4-carboxylate
• Formula: C23 H26 Cl2 N5 O5 P
• Calculated formula: C23 H26 Cl2 N5 O5 P
• SMILES: c1(ccc(cn1)CNc1c(c(n(n1)P1(=O)OCC(C)(C)C(c2ccc(cc2)Cl)O1)N)C(=O)OCC)Cl
• Title of publication: <i>cis</i>-Ethyl 5-amino-1-[4-(4-chlorophenyl)-5,5-dimethyl-2-oxo-1,3,2-dioxaphosphinan-1-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: 11
• Pages of publication: o3679 - o3681
• a: 12.4196 ± 0.0011 Å
• b: 12.1995 ± 0.0011 Å
• c: 17.5992 ± 0.0015 Å
• α: 90°
• β: 107.198 ± 0.002°
• γ: 90°
• Cell volume: 2547.3 ± 0.4 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0713
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes