Information card for entry 4036699

Structure parameters

• Formula: C34 H26 Br2 F2 N4 O2 S2
• Calculated formula: C34 H26 Br2 F2 N4 O2 S2
• SMILES: Brc1ccc(Sc2c(nc3n(nc(c3Sc3ccc(Br)cc3)c3ccc(F)cc3)c2N)c2ccc(F)cc2)cc1.O(C(=O)C)CC
• 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: 7.452 ± 0.0007 Å
• b: 12.696 ± 0.0011 Å
• c: 17.794 ± 0.0015 Å
• α: 88.96 ± 0.002°
• β: 85.354 ± 0.001°
• γ: 83.372 ± 0.001°
• Cell volume: 1666.7 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.218
• Residual factor for significantly intense reflections: 0.1249
• Weighted residual factors for significantly intense reflections: 0.356
• Weighted residual factors for all reflections included in the refinement: 0.3891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No