Information card for entry 2202925

Structure parameters

• Chemical name: 4-(2-Chlorophenyl)-3-(2,6-dichlorophenyl)spiroisoxazoline-5,2'- benzo[4,5]imidazo[2,1-b]thiazol-3'-one dioxane hemisolvate
• Formula: C25 H16 Cl3 N3 O3 S
• Calculated formula: C25 H16 Cl3 N3 O3 S
• SMILES: O1CCOCC1.Clc1ccccc1[C@H]1C(=NO[C@]21Sc1n(C2=O)c2c(n1)cccc2)c1c(Cl)cccc1Cl.Clc1ccccc1[C@@H]1C(=NO[C@@]21Sc1n(C2=O)c2c(n1)cccc2)c1c(Cl)cccc1Cl
• Title of publication: 4-(2-Chlorophenyl)-3-(2,6-dichlorophenyl)spiroisoxazoline-5,2'-benzo[4,5]imidazo[2,1-<i>b</i>]thiazol-3'-one dioxane hemisolvate
• Authors of publication: Chen, Hong-Liang; Feng, Ya-Qing; Li, Xiao-Fang; Wang, Guan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 8
• Pages of publication: o1128 - o1129
• a: 7.904 ± 0.002 Å
• b: 9.166 ± 0.003 Å
• c: 16.963 ± 0.005 Å
• α: 102.18 ± 0.005°
• β: 93.697 ± 0.005°
• γ: 94.789 ± 0.005°
• Cell volume: 1192.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.079
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes