Information card for entry 4037333

Structure parameters

• Formula: C25 H19 Br I N
• Calculated formula: C25 H19 Br I N
• SMILES: IC1=C(Br)Cn2c3c(c(c2C1(c1ccccc1)c1ccccc1)C)cccc3
• Title of publication: Electrophilic Cyclization of Aryl Propargylic Alcohols: Synthesis of Dihalogenated 6,9-Dihydropyrido[1,2-a]indoles via a Cascade Iodocyclization.
• Authors of publication: Wang, Jia; Zhu, Hai-Tao; Chen, Si; Xia, Yu; Jin, Dong-Po; Qiu, Yi-Feng; Li, Ying-Xiu; Liang, Yong-Min
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 22
• Pages of publication: 10975 - 10986
• a: 10.8314 ± 0.0006 Å
• b: 12.0828 ± 0.0005 Å
• c: 15.5269 ± 0.0006 Å
• α: 90°
• β: 90.132 ± 0.005°
• γ: 90°
• Cell volume: 2032.06 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0809
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No