Information card for entry 1518268

Structure parameters

• Formula: C22 H16 Br2 N2
• Calculated formula: C22 H16 Br2 N2
• SMILES: Brc1ccc(c2c(n(nc2c2ccc(Br)cc2)c2ccccc2)C)cc1
• Title of publication: Synthesis of polysubstituted pyrazoles by a platinum-catalyzed sigmatropic rearrangement/cyclization cascade.
• Authors of publication: Wen, Jia-Jie; Tang, Hai-Tao; Xiong, Kai; Ding, Zong-Cang; Zhan, Zhuang-Ping
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 22
• Pages of publication: 5940 - 5943
• a: 12.729 ± 0.003 Å
• b: 8.6285 ± 0.0017 Å
• c: 17.199 ± 0.003 Å
• α: 90°
• β: 99.28 ± 0.03°
• γ: 90°
• Cell volume: 1864.3 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.1172
• Residual factor for significantly intense reflections: 0.0815
• Weighted residual factors for significantly intense reflections: 0.2054
• Weighted residual factors for all reflections included in the refinement: 0.2946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No