Information card for entry 4035530

Structure parameters

• Formula: C27 H20 N2 O3
• Calculated formula: C27 H20 N2 O3
• SMILES: n12c([C@H](c3ccccc3)[C@H](C2=O)CN2C(=O)c3c(C2=O)cccc3)cc2c1ccc(c2)C.n12c([C@@H](c3ccccc3)[C@@H](C2=O)CN2C(=O)c3c(C2=O)cccc3)cc2c1ccc(c2)C
• Title of publication: FeCl₂-Catalyzed Decarboxylative Radical Alkylation/Cyclization of Cinnamamides: Access to Dihydroquinolinone and Pyrrolo[1,2- a]indole Analogues.
• Authors of publication: Cui, Zhihao; Du, Da-Ming
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 9
• Pages of publication: 5149 - 5159
• a: 6.4707 ± 0.0015 Å
• b: 8.0625 ± 0.0018 Å
• c: 20.651 ± 0.005 Å
• α: 94.171 ± 0.007°
• β: 97.073 ± 0.007°
• γ: 98.941 ± 0.007°
• Cell volume: 1051.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No