Information card for entry 4029354

Structure parameters

• Formula: C14 H12 Cl2 N8 S5
• Calculated formula: C14 H12 Cl2 N8 S5
• SMILES: C(=N\SSS/N=C(c1c2c(C)nn(c2ns1)C)\Cl)(/c1c2c(C)nn(c2ns1)C)Cl
• Title of publication: Reinvestigating the Reaction of 1H-Pyrazol-5-amines with 4,5-Dichloro-1,2,3-dithiazolium Chloride: A Route to Pyrazolo[3,4-c]isothiazoles and Pyrazolo[3,4-d]thiazoles.
• Authors of publication: Koyioni, Maria; Manoli, Maria; Manolis, Manos J.; Koutentis, Panayiotis A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 9
• Pages of publication: 4025 - 4037
• a: 34.721 ± 0.005 Å
• b: 4.0036 ± 0.0005 Å
• c: 14.975 ± 0.002 Å
• α: 90°
• β: 100.148 ± 0.013°
• γ: 90°
• Cell volume: 2049.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0764
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1725
• Weighted residual factors for all reflections included in the refinement: 0.1812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No