Information card for entry 4029002

Structure parameters

• Formula: C18 H18 I N3 O2
• Calculated formula: C18 H18 I N3 O2
• SMILES: c1(c(ccc(c1)C(CN(=O)=O)c1c[nH]c2c1cccc2CC)N)I
• Title of publication: FeCl3 Catalyzed Regioselective C-Alkylation of Indolylnitroalkenes with Amino Group Substituted Arenes.
• Authors of publication: Zanwar, Manoj R.; Kavala, Veerababurao; Gawande, Sachin D.; Kuo, Chun-Wei; Huang, Wen-Chang; Kuo, Ting-Shen; Huang, Hsiu-Ni; He, Chiu-Hui; Yao, Ching-Fa
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 4
• Pages of publication: 1842 - 1849
• a: 9.1444 ± 0.0006 Å
• b: 10.7731 ± 0.0006 Å
• c: 10.2668 ± 0.0006 Å
• α: 90°
• β: 115.759 ± 0.003°
• γ: 90°
• Cell volume: 910.91 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No