Information card for entry 2202172

Structure parameters

• Chemical name: 4-[(2-Chloro-phenyl)-hydroxyimino-methyl] -1,5-dimethyl-2-phenyl-pyrazolidin-3-one
• Formula: C18 H12 Cl3 N O3
• Calculated formula: C18 H12 Cl3 N O3
• SMILES: Clc1c(C2=NO[C@]3(C(=O)OCC3)[C@H]2c2ccc(Cl)cc2)c(Cl)ccc1.Clc1c(C2=NO[C@@]3(C(=O)OCC3)[C@@H]2c2ccc(Cl)cc2)c(Cl)ccc1
• Title of publication: 4-(4-Chlorophenyl)-3-(2,6-dichlorophenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-en-6-one
• Authors of publication: Li, Xiao-Fang; Feng, Ya-Qing; Xu, Mian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 5
• Pages of publication: o675 - o676
• a: 12.6 ± 0.006 Å
• b: 20.177 ± 0.009 Å
• c: 14.202 ± 0.006 Å
• α: 90°
• β: 104.768 ± 0.008°
• γ: 90°
• Cell volume: 3491 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1083
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes