Information card for entry 8102620

Structure parameters

• Chemical name: 3-(2,6-dichlorophenyl)-10-(2,4-dichlorobenzylidene)-6,7-dihydro-5H-[1,2,4] oxadiazolo[4,5-a]thiazolo[2,3-b]pyrimidin-9(10H)-one
• Formula: C20 H13 Cl4 N3 O2 S
• Calculated formula: C20 H13 Cl4 N3 O2 S
• SMILES: Clc1c(/C=C2\SC34ON=C(N4CCCN3C2=O)c2c(Cl)cccc2Cl)ccc(Cl)c1
• Title of publication: Crystal structure of 3-(2,6-dichlorophenyl)-10-(2,4-dichlorobenzylidene)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,5-a]thiazolo-[2,3-b]pyrimidin-9(10H)-one, C20H13Cl4N3O2S
• Authors of publication: Zhao-Hui Hou; Ai-Ting Zheng
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 1
• Pages of publication: 115
• a: 6.8933 ± 0.0013 Å
• b: 11.906 ± 0.002 Å
• c: 13.927 ± 0.003 Å
• α: 69.325 ± 0.009°
• β: 76.311 ± 0.011°
• γ: 74.63 ± 0.009°
• Cell volume: 1018.1 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.038
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No