Information card for entry 4032553

Structure parameters

• Formula: C25 H18 N2
• Calculated formula: C25 H18 N2
• SMILES: n12c(c3ccccc3)c(c(c3ccccc3)c1C(c1c2cccc1)C)C#N
• Title of publication: A Copper-Catalyzed Friedel-Crafts Alkylation/Cyclization Sequence: an Approach to Functionalized Pyrrolo[1,2-a]indole Spirooxindoles and 9H-Pyrrolo[1,2-a]indoles.
• Authors of publication: Zhu, Yan-Shuo; Yuan, Bei-Bei; Guo, Jiao-Mei; Jin, Shao-Jing; Dong, Hua-Hui; Wang, Qi-Lin; Bu, Zhan-Wei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 11
• Pages of publication: 5669 - 5677
• a: 9.8783 ± 0.0011 Å
• b: 19.628 ± 0.002 Å
• c: 20.062 ± 0.002 Å
• α: 90°
• β: 100.649 ± 0.002°
• γ: 90°
• Cell volume: 3822.9 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No