Information card for entry 4029353

Structure parameters

• Formula: C7 H6 N4 S
• Calculated formula: C7 H6 N4 S
• SMILES: s1nc2n(nc(c2c1C#N)C)C
• 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: 3.8592 ± 0.0003 Å
• b: 8.4044 ± 0.0011 Å
• c: 12.5408 ± 0.0016 Å
• α: 87.517 ± 0.01°
• β: 85.342 ± 0.009°
• γ: 81.578 ± 0.009°
• Cell volume: 400.83 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 0.903
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No