Information card for entry 7155167

Structure parameters

• Formula: C36 H34 N2 O2
• Calculated formula: C36 H34 N2 O2
• SMILES: O=C1C(=C(Nc2ccc(OC)cc2)CC(C1)(C)C)c1c2c([nH]c1C(c1ccccc1)c1ccccc1)cccc2
• Title of publication: Brønsted acid-catalyzed regioselective reactions of 2-indolylmethanols with cyclic enaminone and anhydride leading to C3-functionalized indole derivatives.
• Authors of publication: Li, Can; Zhang, Hong-Hao; Fan, Tao; Shen, Yang; Wu, Qiong; Shi, Feng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 29
• Pages of publication: 6932 - 6936
• a: 23.463 ± 0.005 Å
• b: 12.095 ± 0.002 Å
• c: 20.499 ± 0.005 Å
• α: 90°
• β: 96.456 ± 0.007°
• γ: 90°
• Cell volume: 5780 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• 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: 0.1521
• Residual factor for significantly intense reflections: 0.0784
• Weighted residual factors for significantly intense reflections: 0.2295
• Weighted residual factors for all reflections included in the refinement: 0.2948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No