Information card for entry 4029355

Structure parameters

• Formula: C16 H14 Cl3 N9 S5
• Calculated formula: C16 H14 Cl3 N9 S5
• SMILES: Cn1c2c(c(/C(=N/SSC(=C(N=C3/C(=NSS3)Cl)/Cl)/c3c(C)nn(c3N)C)Cl)sn2)c(C)n1
• 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: 10.449 ± 0.0004 Å
• b: 12.6255 ± 0.0008 Å
• c: 21.3511 ± 0.0009 Å
• α: 97.143 ± 0.004°
• β: 92.352 ± 0.003°
• γ: 93.441 ± 0.004°
• Cell volume: 2786.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.124
• Residual factor for significantly intense reflections: 0.0824
• Weighted residual factors for significantly intense reflections: 0.2259
• Weighted residual factors for all reflections included in the refinement: 0.2523
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No