Information card for entry 1542995

Structure parameters

• Formula: C24 H17 Br I N2
• Calculated formula: C24 H17 Br I N2
• SMILES: c1cc(ccc1)/C(=C1\c2c(c3n(C1c1ccc(cc1)Br)ncc3)cccc2)I
• Title of publication: Synthesis of 5,6-Dihydropyrazolo[5,1-a]isoquinolines through Indium(III)-Promoted Halocyclizations of N-Propargylic Sulfonylhydrazones.
• Authors of publication: Li, Ren-Hao; Ding, Cheng-Ke; Jiang, Ya-Nan; Ding, Zong-Cang; An, Xiao-Ming; Tang, Hai-Tao; Jing, Qi-Wei; Zhan, Zhuang-Ping
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 7
• Pages of publication: 1666 - 1669
• a: 12.496 ± 0.003 Å
• b: 11.563 ± 0.003 Å
• c: 13.831 ± 0.003 Å
• α: 90°
• β: 92.488 ± 0.004°
• γ: 90°
• Cell volume: 1996.6 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0485
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No