Information card for entry 4036700

Structure parameters

• Formula: C21 H18 N4 O5 S
• Calculated formula: C21 H18 N4 O5 S
• SMILES: [nH+]1c(cc(n2nc(cc12)c1occc1)N)c1occc1.[O-]S(=O)(=O)c1ccc(cc1)C
• Title of publication: I2-Catalyzed Multicomponent Reactions for Accessing Densely Functionalized Pyrazolo[1,5-a]pyrimidines and Their Disulphenylated Derivatives.
• Authors of publication: Sun, Jun; Qiu, Jiang-Kai; Jiang, Bo; Hao, Wen-Juan; Guo, Cheng; Tu, Shu-Jiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 8
• Pages of publication: 3321 - 3328
• a: 10.6993 ± 0.0009 Å
• b: 18.1201 ± 0.0016 Å
• c: 11.5317 ± 0.0011 Å
• α: 90°
• β: 116.43 ± 0.002°
• γ: 90°
• Cell volume: 2002 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1092
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No