Information card for entry 1518495

Structure parameters

• Formula: C16 H12 Br N3
• Calculated formula: C16 H12 Br N3
• SMILES: Brc1ccc([C@H]2n3nccc3c3c(N2)cccc3)cc1
• Title of publication: Synthesis of 5,6-Dihydropyrazolo[1,5-c]quinazolines through Gold-Catalyzed Chemoselective Bicyclization of N-Propargylic Sulfonylhydrazones.
• Authors of publication: Tang, Hai-Tao; Xiong, Kai; Li, Ren-Hao; Ding, Zong-Cang; Zhan, Zhuang-Ping
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 2
• Pages of publication: 326 - 329
• a: 10.18 ± 0.0012 Å
• b: 10.18 ± 0.0012 Å
• c: 10.954 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 983.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No