Information card for entry 4029003

Structure parameters

• Formula: C26 H21 N3 O2
• Calculated formula: C26 H21 N3 O2
• SMILES: C(C(c1ccc2c(c1)c(cc(c1ccccc1)n2)C)c1c2c(cccc2)[nH]c1)N(=O)=O
• 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: 12.3676 ± 0.0017 Å
• b: 10.7025 ± 0.0016 Å
• c: 16.056 ± 0.003 Å
• α: 90°
• β: 99.159 ± 0.007°
• γ: 90°
• Cell volume: 2098.1 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.1401
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.1783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No